4-[[6-[4-(2-Cyanoethenyl)-2-methoxy-6-methylanilino]-9-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile | 848647-69-8

• 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: 4-[[6-[4-(2-Cyanoethenyl)-2-methoxy-6-methylanilino]-9-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile
• 英文别名: 4-[[6-[4-(2-cyanoethenyl)-2-methoxy-6-methylanilino]-9-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile
• CAS: 848647-69-8
• 化学式: C₃₁H₂₆N₈O₂
• 分子量: 542.6
• InChiKey: RHVRLZWPFROQOM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  41
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  134
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  4-[[6-[4-(2-Cyanoethenyl)-2-methoxy-6-methylanilino]-9-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile 在 三氟乙酸 作用下， 生成 4-[[6-[4-(2-cyanoethenyl)-2-methoxy-6-methylanilino]-7H-purin-2-yl]amino]benzonitrile
  参考文献：
  名称：

  Novel Procedure for the Coupling of Sterically Hindered Electron-Deficient Anilines to the 6-Position of the Purine Core

  摘要：

  Sterically hindered electron-deficient anilines are coupled to the 6-position of the purine core only when activated as their corresponding TFA-amide. The free anilines did not react under all conditions tested. After aqueous work-up, the TFA-group is lost.This procedure provides a new tool in the construction of purines functionalized with a sterically hindered electron-deficient aniline in the 6-position.

  DOI：

  10.1080/00397911.2010.517615
• 作为产物：
  描述：

  2,6-dichloro-9-(4-methoxybenzyl)-9H-purine 在 tris-(dibenzylideneacetone)dipalladium(0) 、 potassium carbonate 、 caesium carbonate 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 作用下， 以 乙二醇二甲醚 、 甲苯 为溶剂， 反应 12.0h， 生成 4-[[6-[4-(2-Cyanoethenyl)-2-methoxy-6-methylanilino]-9-[(4-methoxyphenyl)methyl]purin-2-yl]amino]benzonitrile
  参考文献：
  名称：

  Novel Procedure for the Coupling of Sterically Hindered Electron-Deficient Anilines to the 6-Position of the Purine Core

  摘要：

  Sterically hindered electron-deficient anilines are coupled to the 6-position of the purine core only when activated as their corresponding TFA-amide. The free anilines did not react under all conditions tested. After aqueous work-up, the TFA-group is lost.This procedure provides a new tool in the construction of purines functionalized with a sterically hindered electron-deficient aniline in the 6-position.

  DOI：

  10.1080/00397911.2010.517615

文献信息

• Novel Procedure for the Coupling of Sterically Hindered Electron-Deficient Anilines to the 6-Position of the Purine Core
  作者：Ruben Leenders、Jan Heeres、Dirk Vandenput、Jérôme Guillemont、Paul Lewi

  DOI：10.1080/00397911.2010.517615

  日期：2011.11.1

  Sterically hindered electron-deficient anilines are coupled to the 6-position of the purine core only when activated as their corresponding TFA-amide. The free anilines did not react under all conditions tested. After aqueous work-up, the TFA-group is lost.This procedure provides a new tool in the construction of purines functionalized with a sterically hindered electron-deficient aniline in the 6-position.