N4-{[4-(aminomethyl)cyclohexyl]methyl}-N2-[2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: N4-{[4-(aminomethyl)cyclohexyl]methyl}-N2-[2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
• 英文别名: N2-(4-fluorophenethyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine；4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
• 化学式: C₂₀H₂₇FN₆O₂
• 分子量: 402.472
• InChiKey: AEZKSDQQNDEHNH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  29
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  122
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  、 1,4-环己烷双(甲基胺) 以 二氯甲烷 为溶剂， 反应 16.0h， 生成 N4-{[4-(aminomethyl)cyclohexyl]methyl}-N2-[2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
  参考文献：
  名称：

  Discovery of potent and selective PKC-θ inhibitors

  摘要：

  An uHTS campaign was performed to identify selective inhibitors of PKC-theta. Initial triaging of the hit set based on selectivity and historical analysis led to the identification of 2,4-diamino-5-nitropyrimidines as potent and selective PKC-theta inhibitors. A homology model and initial SAR is presented demonstrating that a 2-arylalkylamino substituent in conjunction with suitable 4-diamino substituent are essential for achieving selectivity over many kinases. Additional hit to lead profiling is presented on selected compounds. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.09.056

文献信息

• US7550473B2
  申请人：——

  公开号：US7550473B2

  公开（公告）日：2009-06-23