tert-butyl 2-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)thieno[3,2-d]pyrimidin-6-yl)-1H-pyrrole-1-carboxylate | 1135150-95-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并嘧啶酮衍生物
• 英文名称: tert-butyl 2-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)thieno[3,2-d]pyrimidin-6-yl)-1H-pyrrole-1-carboxylate
• CAS: 1135150-95-6
• 化学式: C₂₈H₂₄ClFN₄O₃S
• 分子量: 551.041
• InChiKey: CLKCFHFUFAQWCC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.06
• 重原子数：
  38.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  78.27
• 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 2-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)thieno[3,2-d]pyrimidin-6-yl)-1H-pyrrole-1-carboxylate 以 2,4-滴二甲胺盐 为溶剂， 以96%的产率得到N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-(1H-pyrrol-2-yl)thieno[3,2-d]pyrimidin-4-amine
  参考文献：
  名称：

  Thienopyrimidine-based dual EGFR/ErbB-2 inhibitors

  摘要：

  Two new series of potent and selective dual EGFR/ErbB-2 kinase inhibitors derived from novel thienopyrimidine cores have been identified. Isomeric thienopyrimidine cores were evaluated as isosteres for a 4-anilinoquinazoline core and several analogs containing the thieno[3,2-d]pyrimidine core showed anti-proliferative activity with IC50 values less than 1 mu M against human tumor cells in vitro. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.011
• 作为产物：
  描述：

  6-溴-N-(3-氯-4-((3-氟苄基)氧基)苯基)噻吩并[3,2-d]嘧啶-4-胺 、 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 sodium carbonate 作用下， 以 水 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成 tert-butyl 2-(4-((3-chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)thieno[3,2-d]pyrimidin-6-yl)-1H-pyrrole-1-carboxylate
  参考文献：
  名称：

  Thienopyrimidine-based dual EGFR/ErbB-2 inhibitors

  摘要：

  Two new series of potent and selective dual EGFR/ErbB-2 kinase inhibitors derived from novel thienopyrimidine cores have been identified. Isomeric thienopyrimidine cores were evaluated as isosteres for a 4-anilinoquinazoline core and several analogs containing the thieno[3,2-d]pyrimidine core showed anti-proliferative activity with IC50 values less than 1 mu M against human tumor cells in vitro. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.011