2-chloro-6-[4-(1-(2-trifluoromethylbenzyl))piperidinylamino]-9-cyclopentylpurine | 380426-43-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 2-chloro-6-[4-(1-(2-trifluoromethylbenzyl))piperidinylamino]-9-cyclopentylpurine
• CAS: 380426-43-7
• 化学式: C₂₃H₂₆ClF₃N₆
• 分子量: 478.948
• InChiKey: YQRWTWUMBNGBQR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.69
• 重原子数：
  33.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  58.87
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1,4-环己烷二胺 、 2-chloro-6-[4-(1-(2-trifluoromethylbenzyl))piperidinylamino]-9-cyclopentylpurine 反应 24.0h， 生成 2-[trans-(4-aminocyclohexyl)amino]-6-[4-[1-(2-trifluoromethylbenzyl)]piperidinylamino]-9-cyclopentylpurine
  参考文献：
  名称：

  THE DESIGN AND SYNTHESIS OF PURINE INHIBITORS OF CDK2. III

  摘要：

  Cyclin-dependent kinases (CDKs) belong to a class of enzymes that control the ability of a cell to enter into and proceed through the cell division cycle. Using purine as a scaffold, we have synthesized a number of nanomolar inhibitors of CDK-2/cyclin E. In this report, the synthesis of a series of piperidine-substituted purine analogs will be presented, as well as some of their in vitro and in vivo biological effects.

  DOI：

  10.1081/ncn-100002493
• 作为产物：
  描述：

  2-三氟甲基苄基氯 在 caesium carbonate 、 [双(三氟乙酰氧基)碘]苯 、 potassium iodide 作用下， 以 乙醇 、 水 、 乙腈 为溶剂， 反应 5.0h， 生成 2-chloro-6-[4-(1-(2-trifluoromethylbenzyl))piperidinylamino]-9-cyclopentylpurine
  参考文献：
  名称：

  THE DESIGN AND SYNTHESIS OF PURINE INHIBITORS OF CDK2. III

  摘要：

  Cyclin-dependent kinases (CDKs) belong to a class of enzymes that control the ability of a cell to enter into and proceed through the cell division cycle. Using purine as a scaffold, we have synthesized a number of nanomolar inhibitors of CDK-2/cyclin E. In this report, the synthesis of a series of piperidine-substituted purine analogs will be presented, as well as some of their in vitro and in vivo biological effects.

  DOI：

  10.1081/ncn-100002493