2-chloro-4-[3-chloro-5-isopropyl-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrazol-4-yl]-pyrimidine | 1190071-68-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 2-chloro-4-[3-chloro-5-isopropyl-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrazol-4-yl]-pyrimidine
• CAS: 1190071-68-1
• 化学式: C₁₆H₂₄Cl₂N₄OSi
• 分子量: 387.384
• InChiKey: POTUREVEQXQRCK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.08
• 重原子数：
  24.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  52.83
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  2-(methylsulfonyl)-4-(3-(isopropyl)-1H-pyrazol-4-yl)pyrimidine 在 磺酰氯 、 caesium carbonate 、 溶剂黄146 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.25h， 生成 2-chloro-4-[5-chloro-3-isopropyl-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrazol-4-yl]-pyrimidine 、 2-chloro-4-[3-chloro-5-isopropyl-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrazol-4-yl]-pyrimidine
  参考文献：
  名称：

  4-(Pyrazol-4-yl)-pyrimidines as Selective Inhibitors of Cyclin-Dependent Kinase 4/6

  摘要：

  Identification and structure-guided optimization of a series of 4-(pyrazol-4-yl)-pyrimidines as selective CDK 4/6 inhibitors is reported herein. Several potency and selectivity determinants were established based on the X-ray crystallographic analysis of representative compounds bound to monomeric CDK 6. Significant selectivity for CDK4/6 over CDK 1 and CDK2 was demonstrated with several compounds in both enzymatic and cellular assays.

  DOI：

  10.1021/jm100571n

文献信息

• Chemo- and regioselective halogenation of 4-(pyrazol-4-yl)-pyrimidines
  作者：Young Shin Cho、Ying Hou、Christine H.-T. Chen、Moo Je Sung

  DOI：10.1016/j.tetlet.2009.07.151

  日期：2009.10

  A convenient and selective halogenation of 4-(pyrazol-4-yl)-pyrimidines is described herein. This method allows quick access to a diverse set of pyrazolyl-pyrimidine derivatives. (C) 2009 Elsevier Ltd. All rights reserved.