| 1123163-14-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• CAS: 1123163-14-3
• 化学式: C₃₂H₃₃N₇O₄S₂
• 分子量: 643.791
• InChiKey: ULKQSXAZPOSPNH-UHFFFAOYSA-N

物化性质

• 沸点：
  847.2±75.0 °C(predicted)
• 密度：
  1.46±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.09
• 重原子数：
  45.0
• 可旋转键数：
  7.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  114.07
• 氢给体数：
  1.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  在 ammonium hydroxide 作用下， 以 四氢呋喃 、 水 为溶剂， 生成 3-[[2-[2-Methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
  参考文献：
  名称：

  Optimization of a series of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine inhibitors of IGF-1R: Elimination of an acid-mediated decomposition pathway

  摘要：

  Initial evaluation of a series 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidines revealed a C(10) carboxamide was preferred for sub-micromolar in vitro potency against IGF-1R. Subsequent solution stability studies with 1 revealed a susceptibility toward acid-induced intramolecular cyclization with the C(10) carboxamide. Herein, we describe several successful approaches toward generating both potent and acid-stable inhibitors of IGF-1R within the 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine template. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.11.065
• 作为产物：
  描述：

  4-(4-isopropyl piperazin-1-yl)-2-methoxyaniline 、 8-Chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one 以 四氢呋喃 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  Optimization of a series of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine inhibitors of IGF-1R: Elimination of an acid-mediated decomposition pathway

  摘要：

  Initial evaluation of a series 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidines revealed a C(10) carboxamide was preferred for sub-micromolar in vitro potency against IGF-1R. Subsequent solution stability studies with 1 revealed a susceptibility toward acid-induced intramolecular cyclization with the C(10) carboxamide. Herein, we describe several successful approaches toward generating both potent and acid-stable inhibitors of IGF-1R within the 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine template. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.11.065