6-chloro-N-(2,2-dimethylpropyl)pyrimidin-4-amine | 1251075-28-1

• 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: 6-chloro-N-(2,2-dimethylpropyl)pyrimidin-4-amine
• CAS: 1251075-28-1
• 化学式: C₉H₁₄ClN₃
• 分子量: 199.683
• InChiKey: UCXXAGHMUJSWMQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  37.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  N-甲基哌嗪 、 6-chloro-N-(2,2-dimethylpropyl)pyrimidin-4-amine 在 N,N-二异丙基乙胺 作用下， 以 二甲基亚砜 为溶剂， 反应 16.0h， 生成 N-(2,2-dimethylpropyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
  参考文献：
  名称：

  Discovery of a series of potent and selective human H4 antagonists using ligand efficiency and libraries to explore structure–activity relationship (SAR)

  摘要：

  We describe the identification of a potent, selective lead series that shows antagonism against the human histamine H4 receptor from thirteen actives identified in an HTS as part of a hit to lead program. By focusing on ligand efficiency and concurrently using a diversity based approach, compounds based around 2,4-diaminopyrimidine were identified with compound 25 being quickly shown to be a good lead. It also had the highest ligand efficiency in the series. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.07.114
• 作为产物：
  描述：

  4-氨基-6-氯嘧啶 、 特戊醛 生成 6-chloro-N-(2,2-dimethylpropyl)pyrimidin-4-amine
  参考文献：
  名称：

  Discovery of a series of potent and selective human H4 antagonists using ligand efficiency and libraries to explore structure–activity relationship (SAR)

  摘要：

  We describe the identification of a potent, selective lead series that shows antagonism against the human histamine H4 receptor from thirteen actives identified in an HTS as part of a hit to lead program. By focusing on ligand efficiency and concurrently using a diversity based approach, compounds based around 2,4-diaminopyrimidine were identified with compound 25 being quickly shown to be a good lead. It also had the highest ligand efficiency in the series. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.07.114

文献信息

• [EN] DNA-PK INHIBITORS<br/>[FR] INHIBITEURS D'ADN PK
  申请人：VERTEX PHARMA

  公开号：WO2013163190A1

  公开（公告）日：2013-10-31

  The present invention relates to compounds of following formula (I) useful as inhibitors of DNA-PK. The invention also provides pharmaceutically acceptable compositions comprising said compounds and methods of using the compositions in the treatment of various disease, conditions, or disorders, such as cancer.