tert-butyl (R)-4-((6-(4-(5-chloro-3-isopropyl-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazol-4-yl)pyrimidin-2-ylamino)pyridin-3-yl)methyl)-2-methylpiperazine-1-carboxylate | 1256963-35-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: tert-butyl (R)-4-((6-(4-(5-chloro-3-isopropyl-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazol-4-yl)pyrimidin-2-ylamino)pyridin-3-yl)methyl)-2-methylpiperazine-1-carboxylate
• 英文别名: tert-butyl (2R)-4-[[6-[[4-[5-chloro-3-propan-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]pyridin-3-yl]methyl]-2-methylpiperazine-1-carboxylate
• CAS: 1256963-35-5
• 化学式: C₃₂H₄₉ClN₈O₃Si
• 分子量: 657.331
• InChiKey: DMCUYLQKWFIONG-HSZRJFAPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.01
• 重原子数：
  45
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  111
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  4-甲基-2-甲硫基嘧啶 在 磺酰氯 、 caesium carbonate 、 溶剂黄146 、 间氯过氧苯甲酸 、 肼 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 11.5h， 生成 tert-butyl (R)-4-((6-(4-(5-chloro-3-isopropyl-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazol-4-yl)pyrimidin-2-ylamino)pyridin-3-yl)methyl)-2-methylpiperazine-1-carboxylate
  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

• 4-(Pyrazol-4-yl)-pyrimidines as Selective Inhibitors of Cyclin-Dependent Kinase 4/6
  作者：Young Shin Cho、Maria Borland、Christopher Brain、Christine H.-T. Chen、Hong Cheng、Rajiv Chopra、Kristy Chung、James Groarke、Guo He、Ying Hou、Sunkyu Kim、Steven Kovats、Yipin Lu、Marc O’Reilly、Junqing Shen、Troy Smith、Gary Trakshel、Markus Vögtle、Mei Xu、Ming Xu、Moo Je Sung

  DOI：10.1021/jm100571n

  日期：2010.11.25

  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.