(4-[3-(4-fluoro-phenyl)-1H-pyrazol-4-yl]-pyrimidin-2-yl)-(5-piperazin-1-yl-pyridin-2-yl)-amine | 1256962-88-5

• 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: (4-[3-(4-fluoro-phenyl)-1H-pyrazol-4-yl]-pyrimidin-2-yl)-(5-piperazin-1-yl-pyridin-2-yl)-amine
• 英文别名: {4-[3-(4-Fluoro-phenyl)-1H-pyrazol-4-yl]-pyrimidin-2-yl}-(5-piperazin-1-yl-pyridin-2-yl)-amine；4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine
• CAS: 1256962-88-5
• 化学式: C₂₂H₂₁FN₈
• 分子量: 416.461
• InChiKey: CTYBGHPMUGCYIR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  94.6
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  4-(6-硝基-3-吡啶基)-1-哌嗪甲酸叔丁酯 在 10% palladium on activated carbon 、 氢气 、 三氟乙酸 作用下， 以 甲醇 、 二氯甲烷 、 甲苯 为溶剂， 反应 17.0h， 生成 (4-[3-(4-fluoro-phenyl)-1H-pyrazol-4-yl]-pyrimidin-2-yl)-(5-piperazin-1-yl-pyridin-2-yl)-amine
  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.