3-((2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)pyrimidin-4-yl)amino)propan-1-ol

• 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: 3-((2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)pyrimidin-4-yl)amino)propan-1-ol
• 英文别名: 3-[[2-Pyridin-2-Yl-6-(1,2,4,5-Tetrahydro-3-Benzazepin-3-Yl)pyrimidin-4-Yl]amino]propan-1-Ol；3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol
• 化学式: C₂₂H₂₅N₅O
• 分子量: 375.473
• InChiKey: XLIJLZCIQJERJQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  28
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  74.2
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  三甲基乙酰氯 、 3-((2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)pyrimidin-4-yl)amino)propan-1-ol 以 二氯甲烷 为溶剂， 以74 %的产率得到3-((2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)pyrimidin-4-yl)amino)propyl pivalate
  参考文献：
  名称：

  4-Amino Pyrimidine Compounds for the Treatment of Cancer

  摘要：

  This patent document discloses novel compounds as inhibitors of the activity of the histone H3K27 demethylase JMJD3. Also disclosed are the use of the compounds and compositions thereof for the treatment of diseases and conditions mediated by JMJD3, in particular cancer, inflammation and autoimmune diseases.

  公开号：

  US20230150976A1
• 作为产物：
  描述：

  2-脒基吡啶盐酸盐 在 sodium ethanolate 、 potassium carbonate 、 三乙胺 、 N,N-二异丙基乙胺 、 三氯氧磷 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 56.0h， 生成 3-((2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)pyrimidin-4-yl)amino)propan-1-ol
  参考文献：
  名称：

  4-Amino Pyrimidine Compounds for the Treatment of Cancer

  摘要：

  This patent document discloses novel compounds as inhibitors of the activity of the histone H3K27 demethylase JMJD3. Also disclosed are the use of the compounds and compositions thereof for the treatment of diseases and conditions mediated by JMJD3, in particular cancer, inflammation and autoimmune diseases.

  公开号：

  US20230150976A1

文献信息

• SYNERGISTIC DRUG COMBINATIONS PREDICTED FROM GENOMIC FEATURES AND SINGLE-AGENT RESPONSE PROFILES
  申请人：THE BROAD INSTITUTE, INC.

  公开号：US20210069230A1

  公开（公告）日：2021-03-11

  The present disclosure relates to discovery of specific synergistic drug combinations and mechanisms of drug resistance. Compositions involving newly-identified drug combinations as well as diagnostic and therapeutic methods related to such discoveries are provided.