methyl-[3-(8-oxo-8,9-dihydro-7H-purin-6-ylamino)-propyl]-carbamic acid tert-butyl ester | 885594-41-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: methyl-[3-(8-oxo-8,9-dihydro-7H-purin-6-ylamino)-propyl]-carbamic acid tert-butyl ester
• 英文别名: tert-butyl N-methyl-N-[3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propyl]carbamate
• CAS: 885594-41-2
• 化学式: C₁₄H₂₂N₆O₃
• 分子量: 322.367
• InChiKey: NMAPARXMVFCRKT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  23
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  109
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  methyl-[3-(8-oxo-8,9-dihydro-7H-purin-6-ylamino)-propyl]-carbamic acid tert-butyl ester 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 2.0h， 以35%的产率得到6-(3-methylamino-propylamino)-7,9-dihydro-purin-8-one
  参考文献：
  名称：

  WO2006/46023

  摘要：

  公开号：
• 作为产物：
  描述：

  二碳酸二叔丁酯 在 盐酸 、 sodium hydroxide 作用下， 以 水 、 四氢呋喃 为溶剂， 反应 17.0h， 以93%的产率得到methyl-[3-(8-oxo-8,9-dihydro-7H-purin-6-ylamino)-propyl]-carbamic acid tert-butyl ester
  参考文献：
  名称：

  WO2007/125315

  摘要：

  公开号：

文献信息

• Pharmaceutical Compounds
  申请人：Davies Thomas Glanmor

  公开号：US20090253718A1

  公开（公告）日：2009-10-08

  The invention provides a compound having the formula (I): or salts, solvates, tautomers or N-oxides thereof, wherein T is N or CR 5 ; J 1 -J 2 is N═C(R 6 ), (R 7 )C═N, (R 8 )N—C(O), (R 8 ) 2 C—C(O), N═N or (R 7 )C═C(R 6 ); A is an optionally substituted saturated C 1-7 hydrocarbon linker group having a maximum chain length of 5 atoms extending between R 1 and NR 2 R 3 and a maximum chain length of 4 atoms extending between E and NR 2 R 3 , one of the carbon atoms in the linker group being optionally replaced by oxygen or nitrogen; E is a monocyclic or bicyclic carbocyclic or heterocyclic group or an acyclic group X-G wherein X is CH 2 , O, S or NH and G is a C 1-4 alkylene chain wherein one of the carbon atoms is optionally replaced by O, S or NH; R 1 is hydrogen or an aryl or heteroaryl group; R 2 and R 3 are each hydrogen, optionally substituted C 1-4 hydrocarbyl or optionally substituted C 1-4 acyl; or NR 2 R 3 forms an imidazole group or a saturated monocyclic heterocyclic group having 4-7 ring members; or NR 2 R 3 and A together form a saturated monocyclic heterocyclic group having 4-7 ring members which is optionally substituted by C 1-4 alkyl; or NR 2 R 3 and the adjacent carbon atom of linker group A together form a cyano group; or R 1 , A and NR 2 R 3 together form a cyano group; and R 4 , R 5 , R 6 , R 7 and R 8 are each independently selected from hydrogen and various substituents as defined in the claims, wherein the compound is for use in: (a) the treatment or prophylaxis of a disease or condition in which the modulation (e.g. inhibition) of ROCK kinase or protein kinase p70S6K is indicated; and/or (b) the treatment of a subject or patient population in which the modulation (e.g. inhibition) of ROCK kinase or protein kinase p70S6K is indicated.

  本发明提供了具有以下式子（I）的化合物或其盐，溶剂化物，互变异构体或N-氧化物，其中T为N或CR5; J1-J2为N═C（R6），（R7）C═N，（R8）N—C（O），（R8）2C—C（O），N═N或（R7）C═C（R6）; A为最大链长为5个原子的选择性取代的饱和C1-7碳氢链连接基，在R1和NR2R3之间延伸，最大链长为4个原子，在E和NR2R3之间延伸，链连接基中的一个碳原子可以被氧或氮取代; E为单环或双环的碳环或杂环基团或一个无环的X-G基团，其中X为CH2，O，S或NH，G为一个C1-4烷基链，其中一个碳原子可以被O，S或NH取代; R1为氢或芳基或杂环基团; R2和R3分别为氢，选择性取代的C1-4烃基或选择性取代的C1-4酰基; 或NR2R3形成咪唑基团或具有4-7个环成员的饱和单环杂环基团; 或NR2R3和A一起形成一个被C1-4烷基取代的饱和单环杂环基团; 或NR2R3和链连接基A的相邻碳原子一起形成氰基团; 或R1，A和NR2R3一起形成氰基团; R4，R5，R6，R7和R8各自独立地选择氢和各种在权利要求中定义的取代基，其中该化合物用于：（a）治疗或预防调节ROCK激酶或蛋白激酶p70S6K所示的疾病或情况; 和/或（b）治疗调节ROCK激酶或蛋白激酶p70S6K所示的受试者或患者人群。
• Ortho-Condensed Pyridine and Pyrimidine Derivatives (e.g., Purines) as Protein Kinases Inhibitors
  申请人：Berdini Valerio

  公开号：US20090099213A1

  公开（公告）日：2009-04-16

  The invention provides a compound for use in the prophylaxis or treatment of a disease state or condition mediated by protein kinase B, the compound having the formula (I): or salts, solvates, tautomers or N-oxides thereof, wherein T is N or CR 5 ; J 1 -J 2 is N═C(R 6 ), (R 7 )C═N, (R 8 )N—C(O), (R 8 ) 2 C—C(O), N═N or (R 7 )C═C(R 6 ); A is an optionally substituted saturated C 1-7 hydrocarbon linker group having a maximum chain length of 5 atoms extending between R 1 and NR 2 R 3 and a maximum chain length of 4 atoms extending between E and NR 2 R 3 , one of the carbon atoms in the linker group being optionally replaced by oxygen or nitrogen; E is a monocyclic or bicyclic carbocyclic or heterocyclic group or an acyclic group X-G wherein X is CH 2 , O, S or NH and G is a C 1-4 alkylene chain wherein one of the carbon atoms is optionally replaced by O, S or NH; R 1 is hydrogen or an aryl or heteroaryl group; R 2 and R 3 are each hydrogen, optionally substituted C 1-4 hydrocarbyl or optionally substituted C 1-4 acyl; or NR 2 R 3 forms an imidazole group or a saturated monocyclic heterocyclic group having 4-7 ring members; or NR 2 R 3 and A together form a saturated monocyclic heterocyclic group having 4-7 ring members which is optionally substituted by C 1-4 alkyl; or NR 2 R 3 and the adjacent carbon atom of linker group A together form a cyano group; or R 1 , A and NR 2 R 3 together form a cyano group; and R 4 , R 5 , R 6 , R 7 and R 8 are each independently selected from hydrogen and various substituents as defined in the claims.

  本发明提供了一种化合物，可用于预防或治疗由蛋白激酶B介导的疾病状态或病况，该化合物具有以下式（I）或其盐，溶剂化合物，互变异构体或N-氧化物，其中T为N或CR5；J1-J2为N═C（R6），（R7）C═N，（R8）N—C（O），（R8）2C—C（O），N═N或（R7）C═C（R6）；A为一个可选取代的饱和C1-7碳链连接基团，其最大链长为5个原子，延伸在R1和NR2R3之间，并且最大链长为4个原子，延伸在E和NR2R3之间，连接基团中的一个碳原子可被氧或氮取代；E为单环或双环碳环或杂环基团或一个无环基团X-G，其中X为CH2，O，S或NH，G为C1-4烷基链，其中一个碳原子可被O，S或NH取代；R1为氢或芳基或杂芳基团；R2和R3分别为氢，可选取代的C1-4烃基或可选取代的C1-4酰基；或NR2R3形成咪唑基团或具有4-7个环成员的饱和单环杂环基团；或NR2R3和A一起形成具有4-7个环成员的饱和单环杂环基团，该基团可选取代为C1-4烷基；或NR2R3和连接基团A的相邻碳原子一起形成氰基团；或R1，A和NR2R3一起形成氰基团；R4，R5，R6，R7和R8各自独立地选择氢和各种定义中定义的取代基。
• ORTHO- CONDENSED PYRIDINE AND PYRIMIDINE DERIVATIVES (E. G. PURINES) AS PROTEIN KINASES INHIBITORS
  申请人：Astex Therapeutics Limited

  公开号：EP1812003A1

  公开（公告）日：2007-08-01
• PHARMACEUTICAL COMPOUNDS
  申请人：Astex Therapeutics Limited

  公开号：EP2016077A2

  公开（公告）日：2009-01-21
• [EN] ORTHO- CONDENSED PYRIDINE AND PYRIMIDINE DERIVATIVES (E. G. PURINES) AS PROTEIN KINASES INHIBITORS<br/>[FR] DERIVES ORTHO-CONDENSES DE PYRIDINE ET PYRIMIDINE (PAR EXEMPLE PURINES) EN TANT QU'INHIBITEURS DE PROTEINES KINASES
  申请人：ASTEX THERAPEUTICS LTD

  公开号：WO2006046023A1

  公开（公告）日：2006-05-04

  [EN] The invention provides a compound for use in the prophylaxis or treatment of a disease state or condition mediated by protein kinase B, the compound having the formula (I): or salts, solvates, tautomers or N-oxides thereof, wherein T is N or CR⁵; J¹-J² is N=C(R⁶), (R⁷)C=N, (R⁸)N-C(O), (R⁸)₂C-C(O), N=N or (R⁷)C=C(R⁶); A is an optionally substituted saturated C_1-7 hydrocarbon linker group having a maximum chain length of 5 atoms extending between R¹ and NR²R³ and a maximum chain length of 4 atoms extending between E and NR²R³, one of the carbon atoms in the linker group being optionally replaced by oxygen or nitrogen; E is a monocyclic or bicyclic carbocyclic or heterocyclic group or an acyclic group X-G wherein X is CH₂, O, S or NH and G is a C_1-4 alkylene chain wherein one of the carbon atoms is optionally replaced by O, S or NH; R¹ is hydrogen or an aryl or heteroaryl group; R² and R³ are each hydrogen, optionally substituted C_1-4 hydrocarbyl or optionally substituted C_1-4 acyl; or NR²R³ forms an imidazole group or a saturated monocyclic heterocyclic group having 4-7 ring members; or NR²R³ and A together form a saturated monocyclic heterocyclic group having 4-7 ring members which is optionally substituted by C_1-4alkyl; or NR²R³ and the adjacent carbon atom of linker group A together form a cyano group; or R¹, A and NR²R³ together form a cyano group; and R⁴, R⁵, R⁶, R⁷ and R⁸ are each independently selected from hydrogen and various substituents as defined in the claims.
  [FR] L'invention concerne un composé utilisé pour la prophylaxie ou le traitement d'un état pathologique ou véhiculé par la protéine kinase B, ledit composé étant de formule (I), ou l'un de ses sels, solvates, tautomères ou N-oxydes. Dans (I), T est N ou CR⁵; J¹-J² est N=C(R⁶), (R⁷)C=N, (R⁸)N-C(O), (R⁸)₂C-C(O), N=N ou (R⁷)C=C(R⁶) ; A est un groupe de liaison hydrocarboné en C_1-7, saturé et éventuellement substitué, dans lequel une longueur de chaîne de 5 atomes au plus relie R¹ et NR²R³ et 4 atomes au plus relient E et NR²R³, un des atomes de carbone du groupe de liaison étant facultativement remplacé par un oxygène ou un azote ; E est un groupe carbocyclique ou hétérocyclique monocyclique ou bicyclique ou un groupe X-G non cyclique, dans lequel X est CH₂, O, S ou NH et G est une chaîne alkylène en C_1-4 dont l'un des atomes de carbone est éventuellement remplacé par O, S ou NH ; R¹ est l'hydrogène ou un groupe aryle ou hétéroaryle ; R² et R³ sont chacun l'hydrogène, un hydrocarbyle en C_1-4éventuellement substitué ou un acyle en C_1-4 éventuellement substitué ; ou NR²R³ forme un groupe imidazole ou un groupe hétérocyclique monocyclique saturé ayant de 4 à 7 éléments cycliques; ou NR²R³ et A forment ensemble un groupe hétérocyclique monocyclique saturé ayant de 4 à 7 éléments et éventuellement substitué par un alkyle en C_1-4 ; ou NR²R³ et l'atome de carbone adjacent du groupe de liaison A forment, ensemble, un groupe cyano ; ou R¹, A et NR²R³ forment ensemble un groupe cyano ; enfin, R⁴, R⁵, R⁶, R⁷ et R⁸ sont chacun indépendamment choisis parmi l'hydrogène et divers substituants, ainsi que défini dans les revendications.