2-({2-[(3-Hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid | 929007-52-3

• 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-({2-[(3-Hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
• 英文别名: 2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
• CAS: 929007-52-3
• 化学式: C₁₇H₁₄N₄O₃
• 分子量: 322.323
• InChiKey: LYNBNVBMAGDJRW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  107
• 氢给体数：
  4
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-({2-[(3-Hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid 在 ammonium chloride 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 N,N-二异丙基乙胺 作用下， 反应 6.0h， 生成 2-[[2-[(3-羟基苯基)氨基]-4-嘧啶基]氨基]苯甲酰胺
  参考文献：
  名称：

  Discovery of a new class of 4-anilinopyrimidines as potent c-Jun N-terminal kinase inhibitors: Synthesis and SAR studies

  摘要：

  A new series of 4-anilinopyrimidines has been synthesized and evaluated as JNK1 inhibitors. SAR studies led to the discovery of potent JNK1 inhibitors with good enzymatic activity as well as cellular potency represented by compound 2b. Kinase selectivity profile and the crystal structure of 2b are also described. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.093
• 作为产物：
  描述：

  3-氨基苯酚 、 2-[(2-氯-4-嘧啶)氨基]-苯甲酸 以 乙醇 为溶剂， 反应 0.33h， 生成 2-({2-[(3-Hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
  参考文献：
  名称：

  Discovery of a new class of 4-anilinopyrimidines as potent c-Jun N-terminal kinase inhibitors: Synthesis and SAR studies

  摘要：

  A new series of 4-anilinopyrimidines has been synthesized and evaluated as JNK1 inhibitors. SAR studies led to the discovery of potent JNK1 inhibitors with good enzymatic activity as well as cellular potency represented by compound 2b. Kinase selectivity profile and the crystal structure of 2b are also described. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.093

文献信息

• Discovery of a new class of 4-anilinopyrimidines as potent c-Jun N-terminal kinase inhibitors: Synthesis and SAR studies
  作者：Mei Liu、Sanyi Wang、Jill E. Clampit、Rebecca J. Gum、Deanna L. Haasch、Cristina M. Rondinone、James M. Trevillyan、Cele Abad-Zapatero、Elizabeth H. Fry、Hing L. Sham、Gang Liu

  DOI：10.1016/j.bmcl.2006.10.093

  日期：2007.2

  A new series of 4-anilinopyrimidines has been synthesized and evaluated as JNK1 inhibitors. SAR studies led to the discovery of potent JNK1 inhibitors with good enzymatic activity as well as cellular potency represented by compound 2b. Kinase selectivity profile and the crystal structure of 2b are also described. (c) 2006 Elsevier Ltd. All rights reserved.