{5-[6-(2-methoxyphenyl)pyrimidin-4-ylamino]-2-methylphenyl}carbamic acid isobutyl ester | 1606169-46-3

• 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: {5-[6-(2-methoxyphenyl)pyrimidin-4-ylamino]-2-methylphenyl}carbamic acid isobutyl ester
• CAS: 1606169-46-3
• 化学式: C₂₃H₂₆N₄O₃
• 分子量: 406.484
• InChiKey: KSZQIAXZEFKFBD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.41
• 重原子数：
  30.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  85.37
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  {5-[6-(2-methoxyphenyl)pyrimidin-4-ylamino]-2-methylphenyl}carbamic acid isobutyl ester 在 水 、 potassium hydroxide 作用下， 以 乙醇 为溶剂， 以80%的产率得到N¹-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine
  参考文献：
  名称：

  Synthesis and Evaluation of Phosphorus Containing, Specific CDK9/CycT1 Inhibitors

  摘要：

  Although there is a significant effort in the design of a selective CDK9/CycT1 inhibitor, no compound has been proven to be a specific inhibitor of this kinase so far. The aim of this research was to develop novel and selective phosphorus containing CDK9/CycT1 inhibitors. Molecules bearing phosphonamidate, phosphonate, and phosphinate moieties were synthesized. Prepared compounds were evaluated in an enzymatic CDK9/CycT1 assay. The most potent molecules were tested in cell-based toxicity and HIV proliferation assays. Selectivity of shortlisted compounds against CDKs and other kinases was tested. The best compound was shown to be a highly specific, ATP-competitive inhibitor of CDK9/CycT1 with antiviral activity.

  DOI：

  10.1021/jm401742r
• 作为产物：
  描述：

  氯甲酸异丁酯 在 吡啶 、 盐酸 、 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 、 水 、 异丙醇 为溶剂， 生成 {5-[6-(2-methoxyphenyl)pyrimidin-4-ylamino]-2-methylphenyl}carbamic acid isobutyl ester
  参考文献：
  名称：

  Synthesis and Evaluation of Phosphorus Containing, Specific CDK9/CycT1 Inhibitors

  摘要：

  Although there is a significant effort in the design of a selective CDK9/CycT1 inhibitor, no compound has been proven to be a specific inhibitor of this kinase so far. The aim of this research was to develop novel and selective phosphorus containing CDK9/CycT1 inhibitors. Molecules bearing phosphonamidate, phosphonate, and phosphinate moieties were synthesized. Prepared compounds were evaluated in an enzymatic CDK9/CycT1 assay. The most potent molecules were tested in cell-based toxicity and HIV proliferation assays. Selectivity of shortlisted compounds against CDKs and other kinases was tested. The best compound was shown to be a highly specific, ATP-competitive inhibitor of CDK9/CycT1 with antiviral activity.

  DOI：

  10.1021/jm401742r