[4-amino-1-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: [4-amino-1-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone
• 化学式: C₂₂H₂₆N₆O
• 分子量: 390.5
• InChiKey: IWYREDIHSNEXGQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  29
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  87.7
• 氢给体数：
  1
• 氢受体数：
  6

文献信息

• ORTHO-CONDENSED PYRIDINE AND PYRIMIDINE DERIVATIVES (E.G., PURINES) AS PROTEIN KINASES INHIBITORS
  申请人：ASTEX THERAPEUTICS LIMITED

  公开号：US20140303177A1

  公开（公告）日：2014-10-09

  The invention provides a compound for use as a protein kinase B inhibitor, the compound being a compound of 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 ); E is a monocyclic carbocyclic or heterocyclic group of 5 or 6 ring members, the heterocyclic group containing up to 3 heteroatoms selected from O, N and S; Q 1 is a bond or a saturated C 1-3 hydrocarbon linker group, one of the carbon atoms in the linker group being optionally be replaced by an oxygen or nitrogen atom, or an adjacent pair of carbon atoms may be replaced by CONR q or NR q CO where R q is hydrogen or methyl, or R q is a C 1-4 alkylene chain linked to R or a carbon atom of Q 1 to form a cyclic moiety; and wherein the carbon atoms of the linker group Q 1 may optionally bear one or more substituents selected from fluorine and hydroxy; Q 2 is a bond or a saturated hydrocarbon linker group containing from 1 to 3 carbon atoms, wherein one of the carbon atoms in the linker group may optionally be replaced by an oxygen or nitrogen atom; and wherein the carbon atoms of the linker group may optionally bear one or more substituents selected from fluorine and hydroxy, provided that the hydroxy group when present is not located at a carbon atom a with respect to the G group; and provided that when E is aryl or heteroaryl, then Q 2 is other than a bond; G is hydrogen, NR 2 R 3 , OH or SH provided that when E is aryl or heteroaryl and Q 2 is a bond, then G is hydrogen; R 1 is hydrogen or an aryl or heteroaryl group, with the proviso that when R is hydrogen and G is NR 2 R 3 , then Q is a bond; and R 2 , R 3 , R 4 , R 6 and R 8 are as defined in the claims.

  本发明提供了一种用作蛋白激酶B抑制剂的化合物，该化合物是公式(I)的化合物或其盐、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)；E为5或6个环元素的单环碳环或杂环基团，其中杂环基团最多包含3个从O、N和S中选择的杂原子；Q1为键或饱和的C1-3烃基连接基团，连接基团中的一个碳原子可以被氧或氮原子替换，或者相邻的一对碳原子可以被CONRq或NRqCO替换，其中Rq为氢或甲基，或者Rq为C1-4烷基链，连接到R或Q1的碳原子以形成环状基团；连接基团Q1的碳原子可以选择地带有一个或多个氟和羟基取代基；Q2为键或含有1至3个碳原子的饱和烃基连接基团，其中连接基团中的一个碳原子可以选择地被氧或氮原子替换；连接基团的碳原子可以选择地带有一个或多个氟和羟基取代基，但当存在羟基时，其不位于与G基团相关的碳原子a上；并且当E为芳基或杂芳基时，Q2不是键；G为氢、NR2R3、OH或SH，但当E为芳基或杂芳基且Q2为键时，G为氢；R1为氢或芳基或杂芳基，但当R为氢且G为NR2R3时，Q为键；而R2、R3、R4、R6和R8如权利要求所定义。
• Ortho-Condensed Pyridine and Pyrimidine Derivatives (e.g., Purines) as Protein Kinases Inhibitors
  申请人：ASTEX THERAPEUTICS LIMITED

  公开号：US20140107137A1

  公开（公告）日：2014-04-17

  The invention provides a compound for use as a protein kinase B inhibitor, the compound being a compound of 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 ); E is a monocyclic carbocyclic or heterocyclic group of 5 or 6 ring members, the heterocyclic group containing up to 3 heteroatoms selected from O, N and S; Q 1 is a bond or a saturated C 1-3 hydrocarbon linker group, one of the carbon atoms in the linker group being optionally be replaced by an oxygen or nitrogen atom, or an adjacent pair of carbon atoms may be replaced by CONR q or NR q CO where R q is hydrogen or methyl, or R q is a C 1-4 alkylene chain linked to R 1 or a carbon atom of Q 1 to form a cyclic moiety; and wherein the carbon atoms of the linker group Q 1 may optionally bear one or more substituents selected from fluorine and hydroxy; Q 2 is a bond or a saturated hydrocarbon linker group containing from 1 to 3 carbon atoms, wherein one of the carbon atoms in the linker group may optionally be replaced by an oxygen or nitrogen atom; and wherein the carbon atoms of the linker group may optionally bear one or more substituents selected from fluorine and hydroxy, provided that the hydroxy group when present is not located at a carbon atom a with respect to the G group; and provided that when E is aryl or heteroaryl, then Q 2 is other than a bond; G is hydrogen, NR 2 R 3 , OH or SH provided that when E is aryl or heteroaryl and Q 2 is a bond, then G is hydrogen; R 1 is hydrogen or an aryl or heteroaryl group, with the proviso that when R 1 is hydrogen and G is NR 2 R 3 , then Q 2 is a bond; and R 2 , R 3 , R 4 , R 6 and R 8 are as defined in the claims.

  本发明提供了一种用作蛋白激酶B抑制剂的化合物，该化合物是公式（I）的化合物或其盐，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)；E为5个或6个环元素的单环碳环或杂环基团，所述杂环基团中包含最多3个从O、N和S中选择的杂原子；Q1为键或饱和的C1-3烃基连接基团，其中连接基团中的一个碳原子可以选择性地被氧或氮原子所取代，或者相邻的一对碳原子可以被CONRq或NRqCO所取代，其中Rq为氢或甲基，或Rq为C1-4烷基链，与R1或Q1的一个碳原子连接，形成一个环状基团；连接基团Q1的碳原子可以选择性地带有一个或多个氟和羟基取代基；Q2为键或含有1至3个碳原子的饱和烃基连接基团，其中连接基团中的一个碳原子可以选择性地被氧或氮原子所取代；连接基团的碳原子可以选择性地带有一个或多个氟和羟基取代基，但是当存在羟基基团时，不得位于G基团相对的碳原子上；并且当E为芳基或杂芳基时，则Q2不是键；G为氢，NR2R3，OH或SH，但是当E为芳基或杂芳基且Q2为键时，G为氢；R1为氢或芳基或杂芳基，但是当R1为氢且G为NR2R3时，Q2为键；R2、R3、R4、R6和R8如权利要求所定义。
• US8809336B2
  申请人：——

  公开号：US8809336B2

  公开（公告）日：2014-08-19
• US9006430B2
  申请人：——

  公开号：US9006430B2

  公开（公告）日：2015-04-14