4-(3-methyl-1H-pyrazol-4-yl)-2-methylsulfanyl-pyrimidine | 1256963-07-1

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 4-(3-methyl-1H-pyrazol-4-yl)-2-methylsulfanyl-pyrimidine
• 英文别名: 4-(5-methyl-1H-pyrazol-4-yl)-2-methylsulfanylpyrimidine
• CAS: 1256963-07-1
• 化学式: C₉H₁₀N₄S
• 分子量: 206.271
• InChiKey: JYKMWASISBOUHM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  79.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(3-methyl-1H-pyrazol-4-yl)-2-methylsulfanyl-pyrimidine 在 oxone 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 17.0h， 生成 4-(6-[4-(3-methyl-1H-pyrazol-4-yl)-pyrimidin-2-ylamino]-pyridin-3-yl)-piperazine-1-carboxylic acid tert-butyl ester
  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
• 作为产物：
  描述：

  4-甲基-2-甲硫基嘧啶 在 lithium hexamethyldisilazane 、 肼 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 反应 19.08h， 生成 4-(3-methyl-1H-pyrazol-4-yl)-2-methylsulfanyl-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

• Compositions and Methods for Inhibition of TBL-1 Binding to Disease-Associated Molecules
  申请人：Vankayalapati Hariprasad M.

  公开号：US20130123281A1

  公开（公告）日：2013-05-16

  Compositions and methods which modulate diseases and disorders related to transducin β-like protein 1 (TBL1) activity, including but not limited to cancer, inflammation, and bone related diseases.

  调节与转导蛋白1（TBL1）活性相关的疾病和紊乱的组合物和方法，包括但不限于癌症、炎症和与骨骼相关的疾病。
• [EN] COMPOSITIONS AND METHODS FOR INHIBITION OF TBL-1 BINDING TO DISEASE-ASSOCIATED MOLECULES<br/>[FR] COMPOSITIONS ET PROCÉDÉS POUR L'INHIBITION DE LA LIAISON DE LA TBL-1 À DES MOLÉCULES ASSOCIÉES À UNE MALADIE
  申请人：BETA CAT PHARMACEUTICALS LLC

  公开号：WO2013071232A1

  公开（公告）日：2013-05-16

  Compositions and methods which modulate diseases and disorders related to transducin β-like protein 1 (TBL1) activity, including but not limited to cancer, inflammation, and bone related diseases.
• 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.