10-chloro-2-cyclopentyl-3,6-dimethyl-2,6,9,11-tetrazabicyclo[5.4.0]undeca-7,9,11-trien-5-one | 1001346-41-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 嘧啶二氮卓类
• 英文名称: 10-chloro-2-cyclopentyl-3,6-dimethyl-2,6,9,11-tetrazabicyclo[5.4.0]undeca-7,9,11-trien-5-one
• 英文别名: (rac)-2-chloro-9-cyclopentyl-5,8-dimethyl-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one；2-chloro-9-cyclopentyl-5,8-dimethyl-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one；2-chloro-9-cyclopentyl-5,8-dimethyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
• CAS: 1001346-41-3
• 化学式: C₁₄H₁₉ClN₄O
• 分子量: 294.784
• InChiKey: KMEOAVMPUYLHNR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  49.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-氨基-3-甲氧基-N-(1-甲基哌啶-4-基)苯甲酰胺 、 10-chloro-2-cyclopentyl-3,6-dimethyl-2,6,9,11-tetrazabicyclo[5.4.0]undeca-7,9,11-trien-5-one 在 对甲苯磺酸 作用下， 以 4-甲基-2-戊醇 为溶剂， 反应 2.0h， 以30%的产率得到4-[(6-cyclopentyl-2,5-dimethyl-3-oxo-2,6,8,10-tetrazabicyclo[5.4.0]undeca-7,9,11-trien-9-yl)amino]-3-methoxy-N-(1-methyl-4-piperidyl)benzamide
  参考文献：
  名称：

  NOVEL COMPOUNDS

  摘要：

  提供了一个化合物的化学式(I)： 其制备方法，药物组合物以及在治疗中的用途。

  公开号：

  US20080009482A1
• 作为产物：
  描述：

  crotonyl methanamine 在 tris-(dibenzylideneacetone)dipalladium(0) 、 potassium carbonate 、 caesium carbonate 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 作用下， 以 1,4-二氧六环 、 甲醇 、 丙酮 为溶剂， 反应 7.0h， 生成 10-chloro-2-cyclopentyl-3,6-dimethyl-2,6,9,11-tetrazabicyclo[5.4.0]undeca-7,9,11-trien-5-one
  参考文献：
  名称：

  A novel approach to functionalised 5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-6-ones using intramolecular palladium-catalysed amidation

  摘要：

  The development of a novel palladium-catalysed amidation approach towards 5,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-6-one templates is highlighted. The route proceeds through the reaction of an amino amide, generated by 1,4-addition of an amine to an acrylamide, with 5-bromo-2,4-dichloropyrimidine and final palladium-catalysed cyclisation to provide the functionalised scaffold in up to 60% isolated yield over three steps. The route offers efficiency advantages over the previously reported nitro-reduction cyclisation approach to these molecules. It also provides alternative means to introduce bulky alkyl substituents at the amide nitrogen. The application of this route in the synthesis of a variety of analogues is described. (C) 2012 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tetlet.2012.03.125

文献信息

• SUBSTITUTED PYRIMIDODIAZEPINES
  申请人：Chen Shaoqing

  公开号：US20080234255A1

  公开（公告）日：2008-09-25

  The present invention provides PLK1 inhibitor compounds of formula I: Useful in the treatment or control of cell proliferative disorders, particularly oncological disorders. These compounds and formulations containing such compounds may be useful in the treatment or control of solid tumors, such as, for example, breast, colon, lung and prostate tumors and other oncological diseases such as non-Hodgkin's lymphomas.

  本发明提供了公式I的PLK1抑制剂化合物： 用于治疗或控制细胞增殖性疾病，特别是肿瘤性疾病。这些化合物和含有这些化合物的配方可能在治疗或控制实体肿瘤方面有用，例如乳腺、结肠、肺和前列腺肿瘤以及其他肿瘤性疾病，如非霍奇金淋巴瘤。
• PYRIMIDINE DERIVATIVES AS PROTEIN KINASE INHIBITORS
  申请人：Hollick Jonathan James

  公开号：US20110046093A1

  公开（公告）日：2011-02-24

  The present invention relates to a compound of formula (VII)I, or a pharmaceutically acceptable salt or ester thereof, wherein: X is NR 7 ; Y is O or N—(CH 2 ) n R 19 ; n is 1, 2 or 3; m is 1 or 2; R 1 and R 2 are each independently H, alkyl or cycloalkyl; R 4 and R 4′ each independently H alkyl; or R 4 and R 4′ together form a spiro cycloalkyl group; R 19 is H, alkyl, aryl or a cycloalkyl group; R 6 is OR 8 or halogen; and R 7 and R 8 are each independently H or alkyl. Further aspects relate to pharmaceutical compositions comprising said compounds and use therefore in the treatment of proliferative disorders and the like.

  本发明涉及一种化合物，其化学式为(VII)I，或其药学上可接受的盐或酯，其中：X为NR7；Y为O或N-(CH2)nR19；n为1、2或3；m为1或2；R1和R2各自独立地为H、烷基或环烷基；R4和R4′各自独立地为H烷基；或R4和R4′共同形成一个螺环烷基；R19为H、烷基、芳基或环烷基；R6为OR8或卤素；R7和R8各自独立地为H或烷基。此外，该发明还涉及包含上述化合物的制药组合物以及其在治疗增生性疾病等方面的用途。
• Substituted pyrimidodiazepines
  申请人：Hoffman-La Roche Inc.

  公开号：US07517873B2

  公开（公告）日：2009-04-14

  The present invention provides PLK1 inhibitor compounds of formula I: Useful in the treatment or control of cell proliferative disorders, particularly oncological disorders. These compounds and formulations containing such compounds may be useful in the treatment or control of solid tumors, such as, for example, breast, colon, lung and prostate tumors and other oncological diseases such as non-Hodgkin's lymphomas.

  本发明提供了公式I的PLK1抑制剂化合物：用于治疗或控制细胞增殖性疾病，特别是肿瘤性疾病。这些化合物和含有这些化合物的制剂可能有用于治疗或控制实体肿瘤，例如乳腺癌，结肠癌，肺癌和前列腺癌以及其他肿瘤疾病，如非何杰金淋巴瘤。
• Pyrimidine derivatives as protein kinase inhibitors
  申请人：Cyclacel Limited

  公开号：EP2610256A1

  公开（公告）日：2013-07-03

  The present invention relates to 6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepine derivatives. Further aspects relate to pharmaceutical compositions comprising said compounds and use therefore in the treatment of proliferative disorders and the like.

  本发明涉及 6-氧代-6,7,8,9-四氢-5H-嘧啶并[4,5-b][1,4]二氮杂卓衍生物。此外，本发明还涉及包含上述化合物的药物组合物，以及这些组合物在治疗增殖性疾病等方面的用途。
• US7517873B2
  申请人：——

  公开号：US7517873B2

  公开（公告）日：2009-04-14