N-[3-(4-methylpiperazin-1-yl)propyl]-3-[2-[[2-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]imidazol-1-yl]benzamide | 1238312-45-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-[3-(4-methylpiperazin-1-yl)propyl]-3-[2-[[2-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]imidazol-1-yl]benzamide
• CAS: 1238312-45-2
• 化学式: C₃₀H₃₄F₃N₉O₂
• 分子量: 609.654
• InChiKey: AWGZABSXQWMOFO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  44
• 可旋转键数：
  11
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  113
• 氢给体数：
  3
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  1-(3-氨丙基)-4-甲基哌嗪 、 3-(2-((2-methyl-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-[3-(4-methylpiperazin-1-yl)propyl]-3-[2-[[2-methyl-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

文献信息

• Discovery of novel 1H-imidazol-2-yl-pyrimidine-4,6-diamines as potential antimalarials
  作者：Xianming Deng、Advait Nagle、Tao Wu、Tomoyo Sakata、Kerstin Henson、Zhong Chen、Kelli Kuhen、David Plouffe、Elizabeth Winzeler、Francisco Adrian、Tove Tuntland、Jonathan Chang、Susan Simerson、Steven Howard、Jared Ek、John Isbell、David C. Tully、Arnab K. Chatterjee、Nathanael S. Gray

  DOI：10.1016/j.bmcl.2010.05.095

  日期：2010.7

  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.