tert-butyl N-[3-[[5-[4-[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3,4-oxadiazol-2-yl]amino]propyl]-N-methylcarbamate | 873091-54-4

• 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: tert-butyl N-[3-[[5-[4-[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3,4-oxadiazol-2-yl]amino]propyl]-N-methylcarbamate
• CAS: 873091-54-4
• 化学式: C₃₀H₃₇F₂N₉O₄
• 分子量: 625.678
• InChiKey: DYNCLQYUDMJSSD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  45
• 可旋转键数：
  13
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  152
• 氢给体数：
  3
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[3-[[5-[4-[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3,4-oxadiazol-2-yl]amino]propyl]-N-methylcarbamate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 N-cyclopropyl-2,4-difluoro-5-(5-isopropyl-6-(5-(3-(methylamino)propylamino)-1,3,4-oxadiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)benzamide
  参考文献：
  名称：

  Synthesis, SAR, and Evaluation of 4-[2,4-Difluoro-5-(cyclopropylcarbamoyl)phenylamino]pyrrolo[2,1-f][1,2,4]triazine-based VEGFR-2 kinase inhibitors

  摘要：

  Introduction of the 2,4-difluoro-5-(cyclopropylcarbamoyl) phenylamino group at the C-4 position of the pyrrolo[2,1-f] [ 1,2,4] triazine scaffold led to the discovery of a novel sub-series of inhibitors of VEGFR-2 kinase activity. Subsequent SAR studies on the 1,3,5-oxadiazole ring appended to the C-6 position of this new sub-family of pyrrolotriazines resulted in the identifiation of low nanomolar inhibitors of VEGFR-2. Antitumor efficacy was observed with compound 37 against L2987 human lung carcinoma xenografts in athymic mice. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.012
• 作为产物：
  描述：

  N-cyclopropyl-2,4-difluoro-5-[[6-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide 、 3-(N-Boc-N-甲氨基)丙胺 以 1,4-二氧六环 为溶剂， 生成 tert-butyl N-[3-[[5-[4-[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-1,3,4-oxadiazol-2-yl]amino]propyl]-N-methylcarbamate
  参考文献：
  名称：

  Synthesis, SAR, and Evaluation of 4-[2,4-Difluoro-5-(cyclopropylcarbamoyl)phenylamino]pyrrolo[2,1-f][1,2,4]triazine-based VEGFR-2 kinase inhibitors

  摘要：

  Introduction of the 2,4-difluoro-5-(cyclopropylcarbamoyl) phenylamino group at the C-4 position of the pyrrolo[2,1-f] [ 1,2,4] triazine scaffold led to the discovery of a novel sub-series of inhibitors of VEGFR-2 kinase activity. Subsequent SAR studies on the 1,3,5-oxadiazole ring appended to the C-6 position of this new sub-family of pyrrolotriazines resulted in the identifiation of low nanomolar inhibitors of VEGFR-2. Antitumor efficacy was observed with compound 37 against L2987 human lung carcinoma xenografts in athymic mice. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.012