6-chloro-2,8-dimethyl-9-(4-(trifluoromethoxy)phenyl)-9H-purine | 1353583-66-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 6-chloro-2,8-dimethyl-9-(4-(trifluoromethoxy)phenyl)-9H-purine
• CAS: 1353583-66-0
• 化学式: C₁₄H₁₀ClF₃N₄O
• 分子量: 342.708
• InChiKey: PNWYCJLVLLFFID-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.98
• 重原子数：
  23.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  52.83
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  6-chloro-2,8-dimethyl-9-(4-(trifluoromethoxy)phenyl)-9H-purine 、 双环丙基甲胺 以 乙腈 为溶剂， 反应 0.5h， 生成 N-(dicyclopropylmethyl)-2,8-dimethyl-9-[4-(trifluoromethoxy)phenyl]purin-6-amine
  参考文献：
  名称：

  Discovery of potent, metabolically stable purine CRF-1 antagonists with differentiated binding kinetic profiles

  摘要：

  Optimisation of the potency of a bicyclic CRF antagonist whilst retaining metabolic stability is described. A core change and incorporation of metabolically stable lipophilic groups resulted in a further potency gain without increasing metabolic liability. Pharmacological investigation of binding kinetics led to the identification of compound 25, a sub-nanomolar CRF-1 antagonist with slow dissociation kinetics and an encouraging pharmacokinetic profile. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.040
• 作为产物：
  描述：

  2-甲基-4,6-二氯-5-氨基嘧啶 在 盐酸 、 三乙胺 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 45.0h， 生成 6-chloro-2,8-dimethyl-9-(4-(trifluoromethoxy)phenyl)-9H-purine
  参考文献：
  名称：

  Discovery of potent, metabolically stable purine CRF-1 antagonists with differentiated binding kinetic profiles

  摘要：

  Optimisation of the potency of a bicyclic CRF antagonist whilst retaining metabolic stability is described. A core change and incorporation of metabolically stable lipophilic groups resulted in a further potency gain without increasing metabolic liability. Pharmacological investigation of binding kinetics led to the identification of compound 25, a sub-nanomolar CRF-1 antagonist with slow dissociation kinetics and an encouraging pharmacokinetic profile. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.040