3,4-二氢-4-氧代吡咯并[1,2-f][1,2,4]三嗪-6-羧酸乙酯 | 869067-01-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并三嗪类
• 中文名称: 3,4-二氢-4-氧代吡咯并[1,2-f][1,2,4]三嗪-6-羧酸乙酯
• 中文别名: 4-氧代-3H,4H-吡咯并[2,1-f][1,2,4]三嗪-6-羧酸乙酯
• 英文名称: ethyl 4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• 英文别名: 4-Oxo-3,4-dihydro-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester；Ethyl 4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate；ethyl 4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• CAS: 869067-01-6
• 化学式: C₉H₉N₃O₃
• 分子量: 207.189
• InChiKey: YAGFPWGVDOXLLW-UHFFFAOYSA-N

物化性质

• 沸点：
  389.4±34.0 °C(Predicted)
• 密度：
  1.47±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  72.7
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险性防范说明：
  P280
• 危险性描述：
  H302,H317

反应信息

• 作为反应物：
  描述：

  3,4-二氢-4-氧代吡咯并[1,2-f][1,2,4]三嗪-6-羧酸乙酯 在 三氯氧磷 作用下， 生成 4-氯吡咯并[1,2-f][1,2,4]三嗪-6-羧酸乙酯
  参考文献：
  名称：

  New dual inhibitors of EGFR and HER2 protein tyrosine kinases

  摘要：

  A novel series of dual EGFR and HER2 inhibitors based on the pyrrolo[2,1-f][1,2,4]triazine nucleus is described. A general route toward their synthesis, which enables functionalization at multiple sites, has been developed. Biological evaluation in enzymatic and cell-based assays has identified a series of C-6 carbamates with potent biochemical and cellular activities.

  DOI：

  10.1016/j.bmcl.2005.07.027
• 作为产物：
  描述：

  吡咯-2,4-二甲酸二乙酯 在 二苯基膦酰羟胺 、 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 3,4-二氢-4-氧代吡咯并[1,2-f][1,2,4]三嗪-6-羧酸乙酯
  参考文献：
  名称：

  New dual inhibitors of EGFR and HER2 protein tyrosine kinases

  摘要：

  A novel series of dual EGFR and HER2 inhibitors based on the pyrrolo[2,1-f][1,2,4]triazine nucleus is described. A general route toward their synthesis, which enables functionalization at multiple sites, has been developed. Biological evaluation in enzymatic and cell-based assays has identified a series of C-6 carbamates with potent biochemical and cellular activities.

  DOI：

  10.1016/j.bmcl.2005.07.027

文献信息

• SUBSTITUTED PYRROLOTRIAZINES
  申请人：[en]MOLECURE SA

  公开号：WO2024042494A1

  公开（公告）日：2024-02-29

  The inventive compounds are small molecule therapeutics that are potent inhibitors of USP7 activity. The invention also provides pharmaceutical compositions comprising the compounds, and methods for using the compounds for treating or preventing a disease, disorder, or condition associated with USP7 activity.