N⁴-((2-(4-(benzyloxy)phenyl)-4-methyl-5-thiazolyl)methyl)-N²-isobutylpyrimidine-2,4-diamine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N⁴-((2-(4-(benzyloxy)phenyl)-4-methyl-5-thiazolyl)methyl)-N²-isobutylpyrimidine-2,4-diamine
• 英文别名: N2-isobutyl-N4-((2-(4-(benzyloxy)phenyl)-4-methyl-5-thiazolyl)methyl)-2,4-pyrimidinediamine；N4-((2-(4-benzyloxyphenyl)-4-methyl-5-thiazolyl)methyl)-N2-isobutyl-2,4-pyrimidinediamine；4-N-[[4-methyl-2-(4-phenylmethoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
• 化学式: C₂₆H₂₉N₅OS
• 分子量: 459.615
• InChiKey: WDORLZMWAWLHLD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  33
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  100
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-苯甲氧基苯甲腈 在 吡啶 、 lithium aluminium tetrahydride 、 calcium hydride 、 三溴化磷 、 potassium phtalimide 、 N,N-二异丙基乙胺 、 硫代乙酸 作用下， 以 乙醚 、 乙醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 、 正丁醇 为溶剂， 反应 22.25h， 生成 N⁴-((2-(4-(benzyloxy)phenyl)-4-methyl-5-thiazolyl)methyl)-N²-isobutylpyrimidine-2,4-diamine
  参考文献：
  名称：

  Design and optimization of hybrid of 2,4-diaminopyrimidine and arylthiazole scaffold as anticancer cell proliferation and migration agents

  摘要：

  Therapeutics of metastatic or triple-negative breast cancer are still challenging in clinical. Herein we demonstrated the design and optimization of a series of hybrid of 2,4-diaminopyrimidine and arylthiazole derivatives for their anti-proliferative properties against two breast cancer cell lines (MCF-7 as human breast cancer and MDA-MB-231 as triple-negative breast cancer). More importantly, some of those compounds with potent antiproliferative activities also indicated excellent inhibitory activities against MDA-MB-231 cell migration. These results suggested that the new series of hybridation of arylthiazoles and aminopyrimidines could be identified and developed as novel highly potential anticancer agents against the triple-negative breast cancer as well as metastatic one in the future. (C) 2015 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2015.04.027