4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide | 1221067-49-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
• CAS: 1221067-49-7
• 化学式: C₂₉H₃₂ClN₅O₂
• 分子量: 518.058
• InChiKey: NWNQBZHMPMCZHF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.3
• 重原子数：
  37
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  90.4
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  N-(5-(2-(4-(tert-butyl)benzoyl)hydrazine-1-carbonyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl)-2-cyclohexylacetamide 在 polyphosphoric acid 作用下， 以 苯 为溶剂， 以55.8%的产率得到4-tert-butyl-N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
  参考文献：
  名称：

  Novel 6-N-arylcarboxamidopyrazolo[4,3-d]pyrimidin-7-one derivatives as potential anti-cancer agents

  摘要：

  A novel series of 3,5,6-trisubstituted pyrazolo[4,3-d] pyrimidin-7-one derivatives, especially 6-N-arylcarboxamidopyrazolo[4,3-d]pyrimidin-7-ones were synthesized and evaluated for their in vitro anticancer activities against various human cancer cell lines. The inhibitory activities for several kinases have also been tested. The prepared compounds library exhibited significant anticancer activity towards HT-29 colon and DU-145 prostate cancer cell lines. The structure-activity relationships of the 6-N-arylcarboxamidopyrazolo[4,3-d] pyrimidin-7-one scaffold at R-1, R-2 and R-3 have been elucidated. Among the synthesized compounds, 12b was the most active compound with GI(50) value of 0.44 mu M and 1.07 mu M against HT-29 and DU-145 cell lines, respectively, and 13a was the most selective compound towards colon cancer cell line. (C) 2010 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2010.01.029