4-[2-(4-cyano-3-isoquinolin-4-yl-benzoyl)-3H-imidazo[4,5-b]pyridine-5-yl]piperazine-1-carboxylic acid tert-butyl ester | 1254161-99-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-[2-(4-cyano-3-isoquinolin-4-yl-benzoyl)-3H-imidazo[4,5-b]pyridine-5-yl]piperazine-1-carboxylic acid tert-butyl ester
• 英文别名: tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
• CAS: 1254161-99-3
• 化学式: C₃₂H₂₉N₇O₃
• 分子量: 559.627
• InChiKey: WDCGFXUFPDNXRY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  42
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  128
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  4-[2-(4-cyano-3-isoquinolin-4-yl-benzoyl)-3H-imidazo[4,5-b]pyridine-5-yl]piperazine-1-carboxylic acid tert-butyl ester 在 乙醚 作用下， 以 hydrochloric acid diethyl ether 为溶剂， 反应 1.0h， 以to afford product (4.6 mg, 25%) as a yellow solid的产率得到2-isoquinolin-4-yl-4-(5-piperazin-1-yl-3H-imidazo[4,5-b]pyridine-2-carbonyl)-benzonitrile
  参考文献：
  名称：

  IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES

  摘要：

  本发明提供了式（I）的化合物及其盐，互变异构体，溶剂合物和N-氧化物；其中Q为CH或N；X为N，N+—O−或CR3；Y为N，N+—O−或CR3a；R1和R2分别选自氢和定义在权利要求中的各种取代基；或者R1和R2与它们附着的原子一起连接形成一个可选取代的4到7个成员的碳环芳香族或杂环芳香族或非芳香族环；R3选自氢和各种取代基；而R3a选自氢和定义在权利要求中的各种取代基。还提供了含有式（I）化合物的药物组合物，制备化合物的过程以及化合物的医药用途。式（I）化合物具有作为CDK激酶抑制剂的活性，并可用于治疗增殖性疾病，如癌症等。

  公开号：

  US20120101064A1
• 作为产物：
  描述：

  4-cyano-3-isoquinolin-4-yl-benzoic acid methyl ester 、 5-(4-tert-butoxycarbonyl-piperazin-1-yl)-imidazo[4,5-b]pyridine-3-carboxylic acid tert-butyl ester 在 lithium diisopropyl amide 、 水 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以23%的产率得到4-[2-(4-cyano-3-isoquinolin-4-yl-benzoyl)-3H-imidazo[4,5-b]pyridine-5-yl]piperazine-1-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  [EN] IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES
  [FR] DÉRIVÉS D'IMIDAZOLE ET LEUR UTILISATION COMME MODULATEURS DES KINASES DÉPENDANTES DES CYCLINES

  摘要：

  该发明提供了式(I)的化合物及其盐、互变异构体、溶剂合物和N-氧化物；其中Q为CH或N；X为N、N+-O-或CR3；Y为N、N+-O-或CR3a；R1和R2分别选自氢和各种定义中的取代基；或R1和R2与它们连接的原子一起，形成一个可选择地取代的含氢碳环或杂环芳香或非芳香环，成员数为4到7；R3选自氢和各种取代基；R3a选自氢和各种定义中的取代基。还提供了含有式(I)的化合物的药物组合物，制备该化合物的方法以及该化合物的医药用途。式(I)的化合物具有作为CDK激酶抑制剂的活性，并可用于治疗癌症等增殖性疾病。

  公开号：

  WO2010125402A1

文献信息

• IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES
  申请人：Howard Steven

  公开号：US20120101064A1

  公开（公告）日：2012-04-26

  The invention provides compounds of the formula (I): and salts, tautomers, solvates and N-oxides thereof; wherein Q is CH or N; X is N, N + —O − or CR 3 ; Y is N, N + —O − or CR 3a ; R 1 and R 2 are independently selected from hydrogen and various substituents as defined in the claims; or R 1 and R 2 together with the atoms to which they are attached, link to form an optionally substituted carbocyclic or heterocyclic aromatic or non-aromatic ring of 4 to 7 members; R 3 is selected from hydrogen and various substituents; and R 3a is selected from hydrogen and various substituents as defined in the claims. Also provided are pharmaceutical compositions containing the compounds of formula (I), processes for making the compounds and the medical uses of the compounds. The compounds of formula (I) have activity as inhibitors of CDK kinases and are useful in the treatment of inter alia proliferative diseases such as cancers.

  本发明提供了式（I）的化合物及其盐，互变异构体，溶剂合物和N-氧化物；其中Q为CH或N；X为N，N+—O−或CR3；Y为N，N+—O−或CR3a；R1和R2分别选自氢和定义在权利要求中的各种取代基；或者R1和R2与它们附着的原子一起连接形成一个可选取代的4到7个成员的碳环芳香族或杂环芳香族或非芳香族环；R3选自氢和各种取代基；而R3a选自氢和定义在权利要求中的各种取代基。还提供了含有式（I）化合物的药物组合物，制备化合物的过程以及化合物的医药用途。式（I）化合物具有作为CDK激酶抑制剂的活性，并可用于治疗增殖性疾病，如癌症等。
• US8598217B2
  申请人：——

  公开号：US8598217B2

  公开（公告）日：2013-12-03
• [EN] IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES<br/>[FR] DÉRIVÉS D'IMIDAZOLE ET LEUR UTILISATION COMME MODULATEURS DES KINASES DÉPENDANTES DES CYCLINES
  申请人：NOVARTIS AG

  公开号：WO2010125402A1

  公开（公告）日：2010-11-04

  The invention provides compounds of the formula (I): and salts, tautomers, solvates and N-oxides thereof; wherein Q is CH or N; X is N, N+-O- or CR3; Y is N, N+-O- or CR3a; R1 and R2 are independently selected from hydrogen and various substituents as defined in the claims; or R1 and R2 together with the atoms to which they are attached, link to form an optionally substituted carbocyclic or heterocyclic aromatic or non-aromatic ring of 4 to 7 members; R3 is selected from hydrogen and various substituents; and R3a is selected from hydrogen and various substituents as defined in the claims. Also provided are pharmaceutical compositions containing the compounds of formula (I), processes for making the compounds and the medical uses of the compounds. The compounds of formula (I) have activity as inhibitors of CDK kinases and are useful in the treatment of inter alia proliferative diseases such as cancers.

  该发明提供了式(I)的化合物及其盐、互变异构体、溶剂合物和N-氧化物；其中Q为CH或N；X为N、N+-O-或CR3；Y为N、N+-O-或CR3a；R1和R2分别选自氢和各种定义中的取代基；或R1和R2与它们连接的原子一起，形成一个可选择地取代的含氢碳环或杂环芳香或非芳香环，成员数为4到7；R3选自氢和各种取代基；R3a选自氢和各种定义中的取代基。还提供了含有式(I)的化合物的药物组合物，制备该化合物的方法以及该化合物的医药用途。式(I)的化合物具有作为CDK激酶抑制剂的活性，并可用于治疗癌症等增殖性疾病。
• Imidazole derivatives and their use as modulators of cyclin dependent kinases
  申请人：Howard Steven

  公开号：US08598217B2

  公开（公告）日：2013-12-03

  The invention provides compounds of the formula (I): and salts, tautomers, solvates and N-oxides thereof; wherein Q is CH or N; X is N, N+—O− or CR3; Y is N, N+—O− or CR3a; R1 and R2 are independently selected from hydrogen and various substituents as defined in the claims; or R1 and R2 together with the atoms to which they are attached, link to form an optionally substituted carbocyclic or heterocyclic aromatic or non-aromatic ring of 4 to 7 members; R3 is selected from hydrogen and various substituents; and R3a is selected from hydrogen and various substituents as defined in the claims. Also provided are pharmaceutical compositions containing the compounds of formula (I), processes for making the compounds and the medical uses of the compounds. The compounds of formula (I) have activity as inhibitors of CDK kinases and are useful in the treatment of inter alia proliferative diseases such as cancers.

  本发明提供了公式（I）的化合物及其盐、互变异构体、溶剂合物和N-氧化物；其中Q为CH或N；X为N、N+—O−或CR3；Y为N、N+—O−或CR3a；R1和R2独立地选择氢和各种取代基，如权利要求中所定义的；或者R1和R2与它们所连接的原子一起，链接形成一个选择性取代的4到7个成员的碳环或杂环芳香或非芳香环；R3选择氢和各种取代基；R3a选择氢和各种取代基，如权利要求中所定义的。还提供了含有公式（I）化合物的制药组合物、制备化合物的方法以及化合物的医药用途。公式（I）化合物具有作为CDK激酶抑制剂的活性，并且在治疗增殖性疾病，如癌症等方面是有用的。