2-[4-(dimethylamino)butylamino]-4-methoxy-N-[2-methyl-5-[[2-methyl-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide | 1012861-08-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-[4-(dimethylamino)butylamino]-4-methoxy-N-[2-methyl-5-[[2-methyl-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
• CAS: 1012861-08-3
• 化学式: C₂₈H₃₃F₃N₆O₃
• 分子量: 558.604
• InChiKey: URQPVDYOROHODX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  40
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  109
• 氢给体数：
  3
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  、 4-二甲基氨基丁胺 在 三氟乙酸 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-[4-(dimethylamino)butylamino]-4-methoxy-N-[2-methyl-5-[[2-methyl-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
  参考文献：
  名称：

  N-(3-(Phenylcarbamoyl)arylpyrimidine)-5-carboxamides as potent and selective inhibitors of Lck: Structure, synthesis and SAR

  摘要：

  N-3-(Phenylcarbamoyl)arylpyrimidine-5-carboxamides are a novel class of selective Lck inhibitors. This series of compounds derives its selectivity from a hydrogen bond with the gatekeeper Thr316 of the enzyme. X-ray co-crystal structural data, structure-activity relationships, and the synthesis of these inhibitors are reported herein. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.11.123

文献信息

• N-(3-(Phenylcarbamoyl)arylpyrimidine)-5-carboxamides as potent and selective inhibitors of Lck: Structure, synthesis and SAR
  作者：Holly L. Deak、John R. Newcomb、Joseph J. Nunes、Christina Boucher、Alan C. Cheng、Erin F. DiMauro、Linda F. Epstein、Paul Gallant、Brian L. Hodous、Xin Huang、Josie H. Lee、Vinod F. Patel、Stephen Schneider、Susan M. Turci、Xiaotian Zhu

  DOI：10.1016/j.bmcl.2007.11.123

  日期：2008.2

  N-3-(Phenylcarbamoyl)arylpyrimidine-5-carboxamides are a novel class of selective Lck inhibitors. This series of compounds derives its selectivity from a hydrogen bond with the gatekeeper Thr316 of the enzyme. X-ray co-crystal structural data, structure-activity relationships, and the synthesis of these inhibitors are reported herein. (C) 2007 Elsevier Ltd. All rights reserved.