N-((4-((3,5-dichlorophenyl)amino)pyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl)-N,N-diethylethanaminium bromide | 1265683-94-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并三嗪类
• 英文名称: N-((4-((3,5-dichlorophenyl)amino)pyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl)-N,N-diethylethanaminium bromide
• CAS: 1265683-94-0
• 化学式: Br*C₁₉H₂₄Cl₂N₅
• 分子量: 473.243
• InChiKey: BXLBBCOPTHIRAQ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  2.16
• 重原子数：
  27.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  42.22
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  N-((4-((3,5-dichlorophenyl)amino)pyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl)-N,N-diethylethanaminium bromide 在 三氟乙酸 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 生成 5-[(4-amino-1-piperidinyl)methyl]-N-(3,5-dichlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
  参考文献：
  名称：

  Novel pyrrolo[2,1-f][1,2,4]triazin-4-amines: Dual inhibitors of EGFR and HER2 protein tyrosine kinases

  摘要：

  A novel series of 5-((4-aminopiperidin-1-yl) methyl)-pyrrolo[ 2,1-f][ 1,2,4] triazin-4-amines with small aniline substituents at the C4 position were optimized for dual EGFR and HER2 protein tyrosine kinase inhibition. Compound 81 exhibited promising oral efficacy in both EGFR and HER2-driven human tumor xenograft models. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.100
• 作为产物：
  描述：

  5-(bromomethyl)-4-chloropyrrolo[2,1-f][1,2,4]triazine 生成 N-((4-((3,5-dichlorophenyl)amino)pyrrolo[2,1-f][1,2,4]triazin-5-yl)methyl)-N,N-diethylethanaminium bromide
  参考文献：
  名称：

  Novel pyrrolo[2,1-f][1,2,4]triazin-4-amines: Dual inhibitors of EGFR and HER2 protein tyrosine kinases

  摘要：

  A novel series of 5-((4-aminopiperidin-1-yl) methyl)-pyrrolo[ 2,1-f][ 1,2,4] triazin-4-amines with small aniline substituents at the C4 position were optimized for dual EGFR and HER2 protein tyrosine kinase inhibition. Compound 81 exhibited promising oral efficacy in both EGFR and HER2-driven human tumor xenograft models. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.100