N-[3-[[2-(cyclohexylamino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide | 1415227-71-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: N-[3-[[2-(cyclohexylamino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
• CAS: 1415227-71-2
• 化学式: C₂₁H₂₉N₅OS
• 分子量: 399.56
• InChiKey: FYOSSYGFAQVIGI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  28
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  107
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  甲基环丙基醋酸 在 盐酸 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 、 lithium diisopropyl amide 、 三氯氧磷 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 水 、 N,N-二甲基甲酰胺 、 异丙醇 、 乙腈 为溶剂， 生成 N-[3-[[2-(cyclohexylamino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
  参考文献：
  名称：

  Synthesis and structure–activity relationships of a novel series of pyrimidines as potent inhibitors of TBK1/IKKε kinases

  摘要：

  The design, synthesis and structure-activity relationships of a novel series of 2,4-diamino-5-cyclopropyl pyrimidines is described. Starting from BX795, originally reported to be a potent inhibitor of PDK1, we have developed compounds with improved selectivity and drug-like properties. These compounds have been evaluated in a range of cellular and in vivo assays, enabling us to probe the putative role of the TBK1/IKK epsilon pathway in inflammatory diseases. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.063

文献信息

• Synthesis and structure–activity relationships of a novel series of pyrimidines as potent inhibitors of TBK1/IKKε kinases
  作者：Edward G. McIver、Justin Bryans、Kristian Birchall、Jasveen Chugh、Thomas Drake、Stephen J. Lewis、Joanne Osborne、Ela Smiljanic-Hurley、William Tsang、Ahmad Kamal、Alison Levy、Michelle Newman、Debra Taylor、J. Simon C. Arthur、Kristopher Clark、Philip Cohen

  DOI：10.1016/j.bmcl.2012.09.063

  日期：2012.12

  The design, synthesis and structure-activity relationships of a novel series of 2,4-diamino-5-cyclopropyl pyrimidines is described. Starting from BX795, originally reported to be a potent inhibitor of PDK1, we have developed compounds with improved selectivity and drug-like properties. These compounds have been evaluated in a range of cellular and in vivo assays, enabling us to probe the putative role of the TBK1/IKK epsilon pathway in inflammatory diseases. (C) 2012 Elsevier Ltd. All rights reserved.