5-(4-(benzylamino)but-1-ynyl)-N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-methylpyrimidin-4-amine | 912353-78-7

• 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: 5-(4-(benzylamino)but-1-ynyl)-N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-methylpyrimidin-4-amine
• 英文别名: 5-[4-(benzylamino)but-1-ynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methylpyrimidin-4-amine
• CAS: 912353-78-7
• 化学式: C₂₉H₂₆ClFN₄O
• 分子量: 501.003
• InChiKey: RAFDIVJEOBJAIO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  36
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  59.1
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-氯-5-碘-6-甲基嘧啶 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三乙胺 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 5-(4-(benzylamino)but-1-ynyl)-N-(3-chloro-4-(3-fluorobenzyloxy)phenyl)-6-methylpyrimidin-4-amine
  参考文献：
  名称：

  Synthesis and evaluation of novel pyrimidine-based dual EGFR/Her-2 inhibitors

  摘要：

  A structure-activity relationship study of 4-anilinopyrimidines for dual EGFR/Her-2 inhibitor has resulted in the identification of 4-anilino-5-alkenyl or 5-alkynyl-6-methylpyrimidine derivatives that have exhibited effective inhibitory activity against both enzymes. The presence of 5-alkenyl or 5-alkynyl moiety bearing terminal hydrophilic group played important role for inhibition of these enzymes. Selected compounds in the series demonstrated some activity against Her-2 dependent cell line ( BT474). (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.119

文献信息

• Synthesis and evaluation of novel pyrimidine-based dual EGFR/Her-2 inhibitors
  作者：Naoyuki Suzuki、Takeshi Shiota、Fumihiko Watanabe、Norihiro Haga、Takami Murashi、Takafumi Ohara、Kenji Matsuo、Naoki Oomori、Hiroshi Yari、Keiji Dohi、Makiko Inoue、Motofumi Iguchi、Jyunko Sentou、Tooru Wada

  DOI：10.1016/j.bmcl.2011.01.119

  日期：2011.3

  A structure-activity relationship study of 4-anilinopyrimidines for dual EGFR/Her-2 inhibitor has resulted in the identification of 4-anilino-5-alkenyl or 5-alkynyl-6-methylpyrimidine derivatives that have exhibited effective inhibitory activity against both enzymes. The presence of 5-alkenyl or 5-alkynyl moiety bearing terminal hydrophilic group played important role for inhibition of these enzymes. Selected compounds in the series demonstrated some activity against Her-2 dependent cell line ( BT474). (C) 2011 Elsevier Ltd. All rights reserved.