N-(9-isopropyl-6-phenylmethanesulfonyl-9H-purin-2-yl)-3-methyl-butyramide | 949196-78-5

• 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: N-(9-isopropyl-6-phenylmethanesulfonyl-9H-purin-2-yl)-3-methyl-butyramide
• CAS: 949196-78-5
• 化学式: C₂₀H₂₅N₅O₃S
• 分子量: 415.516
• InChiKey: HVOGVYHEAMMZLB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.37
• 重原子数：
  29.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  106.84
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  N-(9-isopropyl-6-phenylmethanesulfonyl-9H-purin-2-yl)-3-methyl-butyramide 、 对氯苄胺 以 乙醇 为溶剂， 反应 1.0h， 以80%的产率得到N-[6-(4-chloro-benzylamino)-9-isopropyl-9H-purin-2-yl]-3-methyl-butyramide
  参考文献：
  名称：

  A Pd(0) based cross-coupling approach to the synthesis of 2-amidopurines and their evaluation as CDK inhibitors

  摘要：

  Two new series of 2-amido- and 2-aminocarbonylpurines have been synthesized using a Pd catalyst cross-coupling reaction either with amides or amines in the presence of CO. Moderate in vitro inhibitory activity against CDK1 and CDK5 was observed with IC50 of 0-9 mu M for the most active compound (18c). (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.10.003
• 作为产物：
  描述：

  N-(6-benzylsulfanyl-9-isopropyl-9H-purin-2-yl)-3-methylbutyramide 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以66%的产率得到N-(9-isopropyl-6-phenylmethanesulfonyl-9H-purin-2-yl)-3-methyl-butyramide
  参考文献：
  名称：

  A Pd(0) based cross-coupling approach to the synthesis of 2-amidopurines and their evaluation as CDK inhibitors

  摘要：

  Two new series of 2-amido- and 2-aminocarbonylpurines have been synthesized using a Pd catalyst cross-coupling reaction either with amides or amines in the presence of CO. Moderate in vitro inhibitory activity against CDK1 and CDK5 was observed with IC50 of 0-9 mu M for the most active compound (18c). (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.10.003