2-chloro-N-(3-methylphenyl)-5-nitropyrimidin-4-amine | 1144044-89-2

• 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: 2-chloro-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
• CAS: 1144044-89-2
• 化学式: C₁₁H₉ClN₄O₂
• 分子量: 264.671
• InChiKey: UTKWRDFUPUVBPY-UHFFFAOYSA-N

物化性质

• 沸点：
  460.1±35.0 °C(predicted)
• 密度：
  1.454±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  83.6
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-chloro-N-(3-methylphenyl)-5-nitropyrimidin-4-amine 、 环丙胺 在 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and SAR studies of trisubstituted purinones as potent and selective adenosine A2A receptor antagonists

  摘要：

  A series of trisubstituted purinones was synthesized and evaluated as A(2A) receptor antagonists. The A2A structure-activity relationships at the three substituted positions were studied and selectivity against the A(1) receptor was investigated. One antagonist 12o exhibits a K-i of 9 nM in an A(2A) binding assay, a K-b of 18 nM in an A2A cAMP functional assay, and is 220-fold selective over the A1 receptor. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.042
• 作为产物：
  描述：

  3-甲基苯胺 、 2,4-二氯-5 硝基嘧啶 在 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 生成 、 2-chloro-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
  参考文献：
  名称：

  Synthesis and SAR studies of trisubstituted purinones as potent and selective adenosine A2A receptor antagonists

  摘要：

  A series of trisubstituted purinones was synthesized and evaluated as A(2A) receptor antagonists. The A2A structure-activity relationships at the three substituted positions were studied and selectivity against the A(1) receptor was investigated. One antagonist 12o exhibits a K-i of 9 nM in an A(2A) binding assay, a K-b of 18 nM in an A2A cAMP functional assay, and is 220-fold selective over the A1 receptor. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.042

文献信息

• CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS
  申请人：NeuPharma, Inc.

  公开号：US20180072688A1

  公开（公告）日：2018-03-15

  Chemical entities that are kinase inhibitors, pharmaceutical compositions and methods of treatment of cancer are described.