2-chloro-9-cyclopentyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methoxy]phenyl]purin-6-amine | 778603-85-3

• 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: 2-chloro-9-cyclopentyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methoxy]phenyl]purin-6-amine
• CAS: 778603-85-3
• 化学式: C₃₀H₃₆ClN₇O₂
• 分子量: 562.115
• InChiKey: WHEARFSTIYALLI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  40
• 可旋转键数：
  10
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  80.6
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  氰化钠 、 2-chloro-9-cyclopentyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methoxy]phenyl]purin-6-amine 在 2,4-滴二甲胺盐 作用下， 反应 20.0h， 以56%的产率得到9-Cyclopentyl-6-(2-{4-[2-(4-methyl-piperazin-1-yl)-ethoxy]-benzyloxy}-phenylamino)-9H-purine-2-carbonitrile
  参考文献：
  名称：

  Novel Purine Nitrile Derived Inhibitors of the Cysteine Protease Cathepsin K

  摘要：

  Starting from the high-throughput screening hit la, novel cathepsin K inhibitors have been developed based on a purine scaffold. High-resolution X-ray structures of several derivatives have revealed the binding mode of these unique cysteine protease inhibitors.

  DOI：

  10.1021/jm0493111
• 作为产物：
  描述：

  对羟基苯甲醇 在 platinum(IV) oxide 、 四丁基溴化铵 、 氢气 、 potassium carbonate 、 三苯基膦 、 potassium iodide 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 戊醇 、 乙酸乙酯 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 38.0h， 生成 2-chloro-9-cyclopentyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methoxy]phenyl]purin-6-amine
  参考文献：
  名称：

  Novel Purine Nitrile Derived Inhibitors of the Cysteine Protease Cathepsin K

  摘要：

  Starting from the high-throughput screening hit la, novel cathepsin K inhibitors have been developed based on a purine scaffold. High-resolution X-ray structures of several derivatives have revealed the binding mode of these unique cysteine protease inhibitors.

  DOI：

  10.1021/jm0493111

文献信息

• Novel Purine Nitrile Derived Inhibitors of the Cysteine Protease Cathepsin K
  作者：Eva Altmann、Sandra W. Cowan-Jacob、Martin Missbach

  DOI：10.1021/jm0493111

  日期：2004.11.1

  Starting from the high-throughput screening hit la, novel cathepsin K inhibitors have been developed based on a purine scaffold. High-resolution X-ray structures of several derivatives have revealed the binding mode of these unique cysteine protease inhibitors.