tert-butyl 3-(3-(1-methyl-1H-pyrazol-4-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate | 1265679-60-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并嘧啶类
• 英文名称: tert-butyl 3-(3-(1-methyl-1H-pyrazol-4-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
• CAS: 1265679-60-4
• 化学式: C₂₁H₂₉N₇O₂
• 分子量: 411.507
• InChiKey: KZYICALQJHZQBZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.29
• 重原子数：
  30.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  89.58
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  tert-butyl 3-(3-(1-methyl-1H-pyrazol-4-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
  参考文献：
  名称：

  Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: A template-based approach—Part 1

  摘要：

  The synthesis and hit-to-lead SAR development of a pyrazolo[1,5-a]pyrimidine hit 4 is described leading to a series of potent, selective CHK1 inhibitors such as compound 17r. In the Letter, the further utility of the pyrazolo[1,5-a]pyrimidine template for the development of potent, selective kinase inhibitors is detailed. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.113
• 作为产物：
  描述：

  tert-butyl 3-(3-(1-methyl-1H-pyrazol-4-yl)-7-(methylthio)pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate 、 甲胺 在 间氯过氧苯甲酸 、 三乙胺 作用下， 以 二氯甲烷 、 正丁醇 为溶剂， 生成 tert-butyl 3-(3-(1-methyl-1H-pyrazol-4-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
  参考文献：
  名称：

  Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: A template-based approach—Part 1

  摘要：

  The synthesis and hit-to-lead SAR development of a pyrazolo[1,5-a]pyrimidine hit 4 is described leading to a series of potent, selective CHK1 inhibitors such as compound 17r. In the Letter, the further utility of the pyrazolo[1,5-a]pyrimidine template for the development of potent, selective kinase inhibitors is detailed. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.113