9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)phenyl)-2-(pyridin-3-yloxy)-9H-purin-6-amine | 926922-81-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)phenyl)-2-(pyridin-3-yloxy)-9H-purin-6-amine
• 英文别名: 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)-2-pyridin-3-yloxypurin-6-amine
• CAS: 926922-81-8
• 化学式: C₂₈H₂₇N₆O₂P
• 分子量: 510.535
• InChiKey: MCXANZUXLRCMDM-JQIJEIRASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  37
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  94.8
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3-羟基吡啶 、 (E)-9-(2,6-dimethylstyryl)-2-chloro-N-(4-(dimethylphosphoryl)phenyl)-9H-purin-6-amine 在 sodium ethanolate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 9-(2,6-dimethylstyryl)-N-(4-(dimethylphosphoryl)phenyl)-2-(pyridin-3-yloxy)-9H-purin-6-amine
  参考文献：
  名称：

  Novel N9-arenethenyl purines as potent dual Src/Abl tyrosine kinase inhibitors

  摘要：

  Novel N-9-arenethenyl purines, optimized potent dual Src/Abl tyrosine kinase inhibitors, are described. The key structural feature is a trans vinyl linkage at N-9 on the purine core which projects hydrophobic substituents into the selectivity pocket at the rear of the ATP site. Their synthesis was achieved through a Horner-Wadsworth-Emmons reaction of N-9-phosphorylmethylpurines and substituted benzaldehydes or Heck reactions between 9-vinyl purines and aryl halides. Most compounds are potent inhibitors of both Src and Abl kinase, and several possess good oral bioavailability. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.042

文献信息

• Unsaturated Heterocyclic Derivatives
  申请人：Wang Yihan

  公开号：US20120178716A1

  公开（公告）日：2012-07-12

  This invention relates to compounds of the general formula: in which the variable groups are as defined herein, and to their preparation and use.

  本发明涉及一般式化合物：其中变量基团如本文所定义，以及它们的制备和使用。
• US8071609B2
  申请人：——

  公开号：US8071609B2

  公开（公告）日：2011-12-06
• US8586566B2
  申请人：——

  公开号：US8586566B2

  公开（公告）日：2013-11-19