7-methyl-N-[2-(4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine | 1041703-69-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 7-methyl-N-[2-(4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 英文别名: 7-methyl-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• CAS: 1041703-69-8
• 化学式: C₁₅H₁₃N₇
• 分子量: 291.315
• InChiKey: LVECTYXKIWCLTM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  84.3
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-氯-7-甲基吡咯并[2,3-D]嘧啶 、 2-(1H-1,2,4-噻唑-5-基)苯胺 以 1,2-二氯乙烷 为溶剂， 生成 7-methyl-N-[2-(4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
  参考文献：
  名称：

  Synthesis and structure based optimization of novel Akt inhibitors

  摘要：

  Based on a high throughput screening hit, pyrrolopyrimidine inhibitors of the Akt kinase are explored. X-ray co-crystal structures of two lead series results in the understanding of key binding interactions, the design of new lead series, and enhanced potency. The syntheses of these series and their biological activities are described. Spiroindoline 13j is found to have an Akt1 kinase IC(50) of 2.4+/-0.6 nM, Akt cell potency of 50+/-19 nM, and provides 68% inhibition of tumor growth in a mouse xenograft model (50 mg/kg, qd, po).

  DOI：

  10.1016/j.bmcl.2008.04.034