7-(2-Methylmorpholin-4-yl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrimidin-5-one | 1366126-49-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 7-(2-Methylmorpholin-4-yl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrimidin-5-one
• CAS: 1366126-49-9
• 化学式: C₂₀H₂₁F₃N₄O₂
• 分子量: 406.408
• InChiKey: VYOJFSXRCPAYQT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  29
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  48.4
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  7-(2-Methylmorpholin-4-yl)-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrimidin-5-one 在 Chiralpak AS-H 4.6 x 150 mm 作用下， 以 甲醇 、 异丙胺 为溶剂， 以49.5%的产率得到7-[(2S)-2-methylmorpholin-4-yl]-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrimidin-5-one
  参考文献：
  名称：

  Synthesis and structure–activity relationships of imidazo[1,2-a]pyrimidin-5(1H)-ones as a novel series of beta isoform selective phosphatidylinositol 3-kinase inhibitors

  摘要：

  A series of PI3K-beta selective inhibitors, imidazo[1,2-a]-pyrimidin-5(1H)-ones, has been rationally designed based on the docking model of the more potent R enantiomer of TGX-221, identified by a chiral separation, in a PI3K-beta homology model. Synthesis and SAR of this novel chemotype are described. Several compounds in the series demonstrated potent growth inhibition in a PTEN-deficient breast cancer cell line MDA-MB-468 under anchorage independent conditions. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.01.092