cyclohexyl-[4-(3-methyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-amine | 1160104-22-2

• 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: cyclohexyl-[4-(3-methyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-amine
• 英文别名: N-cyclohexyl-4-(5-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• CAS: 1160104-22-2
• 化学式: C₁₄H₁₉N₅
• 分子量: 257.338
• InChiKey: DCWCMCDCSBJJQE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  66.5
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-甲基-2-甲硫基嘧啶 在 oxone 、 lithium hexamethyldisilazane 、 肼 作用下， 以 四氢呋喃 、 甲醇 、 水 、 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 21.08h， 生成 cyclohexyl-[4-(3-methyl-1H-pyrazol-4-yl)-pyrimidin-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

• Pyrazole Derivatives
  申请人：Brain Christopher Thomas

  公开号：US20100280033A1

  公开（公告）日：2010-11-04

  The present application describes organic compounds that are useful for the treatment, prevention and/or amelioration of diseases, particularly pyrazole compounds and derivatives are described which inhibit protein kinases. The organic compounds are useful in treating proliferative disease.

  本申请描述了有机化合物，这些化合物对治疗、预防和/或改善疾病有用，特别是描述了能够抑制蛋白激酶的吡唑化合物和衍生物。这些有机化合物对于治疗增殖性疾病非常有用。
• US8367687B2
  申请人：——

  公开号：US8367687B2

  公开（公告）日：2013-02-05
• 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.