7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,3,5,6-tetrafluorophenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine | 1255708-68-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,3,5,6-tetrafluorophenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
• CAS: 1255708-68-9
• 化学式: C₂₉H₂₀F₄N₈
• 分子量: 556.525
• InChiKey: HFFCQJHWAYCXES-HOTGVXAUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.11
• 重原子数：
  41.0
• 可旋转键数：
  4.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  87.03
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  聚合甲醛 、 7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,3,5,6-tetrafluorophenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine 在 三乙酰氧基硼氢化钠 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 3-(1H-indazol-4-yl)-2-(pyridin-4-yl)-7-(2,3,5,6-tetrafluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)pyrazolo[1,5-a]pyrimidine
  参考文献：
  名称：

  Indazolylpyrazolopyrimidine as Highly Potent B-Raf Inhibitors with in Vivo Activity

  摘要：

  Novel indazolylpyrazolo[1,5-a]pyrimidine analogues have been prepared and found to be extremely potent type I B-Raf inhibitors. The lead compound shows good selectivity against a panel of 60 kinases, possesses a desirable pharmacokinetic profile, and demonstrates excellent in vivo antitumor efficacy in B-Raf mutant xenograft models.

  DOI：

  10.1021/jm1007566
• 作为产物：
  描述：

  tert-butyl (1S,4S)-5-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-2,3,5,6-tetrafluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate 在 盐酸 、 水 作用下， 生成 7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,3,5,6-tetrafluorophenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
  参考文献：
  名称：

  Indazolylpyrazolopyrimidine as Highly Potent B-Raf Inhibitors with in Vivo Activity

  摘要：

  Novel indazolylpyrazolo[1,5-a]pyrimidine analogues have been prepared and found to be extremely potent type I B-Raf inhibitors. The lead compound shows good selectivity against a panel of 60 kinases, possesses a desirable pharmacokinetic profile, and demonstrates excellent in vivo antitumor efficacy in B-Raf mutant xenograft models.

  DOI：

  10.1021/jm1007566