3-(2-((6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)amino)-1H-imidazol-1-yl)benzoic acid | 1238312-68-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(2-((6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)amino)-1H-imidazol-1-yl)benzoic acid
• CAS: 1238312-68-9
• 化学式: C₂₁H₁₅F₃N₆O₃
• 分子量: 456.384
• InChiKey: HOFFZSAJFCULRP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.75
• 重原子数：
  33.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  114.19
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  N-(2-氨基乙基)吗啉 、 3-(2-((6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)amino)-1H-imidazol-1-yl)benzoic acid 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 二甲基亚砜 为溶剂， 生成 N-(2-morpholin-4-ylethyl)-3-[2-[[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]imidazol-1-yl]benzamide
  参考文献：
  名称：

  Discovery of novel 1H-imidazol-2-yl-pyrimidine-4,6-diamines as potential antimalarials

  摘要：

  A novel family of 1H-imidazol-2-yl-pyrimidine-4,6-diamines has been identified with potent activity against the erythrocyte-stage of Plasmodium falciparum (Pf), the most common causative agent of malaria. A systematic SAR study resulted in the identification of compound 40 which exhibits good potency against both wild-type and drug resistant parasites and exhibits good in vivo pharmacokinetic properties. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.095
• 作为产物：
  描述：

  ethyl 3-(2-((6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)amino)-1H-imidazol-1-yl)benzoate 在 水 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 3-(2-((6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)amino)-1H-imidazol-1-yl)benzoic acid
  参考文献：
  名称：

  Discovery of novel 1H-imidazol-2-yl-pyrimidine-4,6-diamines as potential antimalarials

  摘要：

  A novel family of 1H-imidazol-2-yl-pyrimidine-4,6-diamines has been identified with potent activity against the erythrocyte-stage of Plasmodium falciparum (Pf), the most common causative agent of malaria. A systematic SAR study resulted in the identification of compound 40 which exhibits good potency against both wild-type and drug resistant parasites and exhibits good in vivo pharmacokinetic properties. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.095