N-({6-[(4-{3-chloro-4-[(3-fluorobenzyl)oxy]anilino}-5-pyrimidinyl)ethynyl]-2-pyridinyl}methyl)-N-methylurea

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: N-({6-[(4-{3-chloro-4-[(3-fluorobenzyl)oxy]anilino}-5-pyrimidinyl)ethynyl]-2-pyridinyl}methyl)-N-methylurea
• 英文别名: N-({6-[(4-{3-Chloro-4-[(3-fluorobenzyl)oxy]anilino}-5-pyrimidinyl)ethynyl]-2-pyridinyl}methyl)-N'-methylurea；1-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]pyridin-2-yl]methyl]-3-methylurea
• 化学式: C₂₇H₂₂ClFN₆O₂
• 分子量: 516.962
• InChiKey: BIMWWEYHEVYXDA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  37
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  101
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  di(tert-butyl)-{6-[(4-{3-chloro-4-[(3-fluorobenzyl)oxy]anilino}-5-pyrimidinyl)ethynyl]-2-pyridinyl}methylimidodicarbonate 生成 N-({6-[(4-{3-chloro-4-[(3-fluorobenzyl)oxy]anilino}-5-pyrimidinyl)ethynyl]-2-pyridinyl}methyl)-N-methylurea
  参考文献：
  名称：

  Alkynyl pyrimidines as dual EGFR/ErbB2 kinase inhibitors

  摘要：

  Anilinoalkynylpyrimidines were prepared and evaluated as dual EGFR/ErbB2 kinase inhibitors. A preference was found for substituted phenyl and heteroaromatic rings attached to the alkyne. In addition, the presence of a potential hydrogen bond donor appended to this ring was favored. Selected molecules in the series demonstrated some activity against human tumor cell lines. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.111

文献信息

• [EN] CHEMICAL COMPOUNDS<br/>[FR] COMPOSES CHIMIQUES
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2005016914A1

  公开（公告）日：2005-02-24

  The present invention discloses pyrimidine derivatives, compositions and medicaments containing the same, as well as processes for the preparation and use of such compounds, compositions and medicaments. Such pyrimidine derivatives are useful in the treatment of diseases associated with inappropriate ErbB family kinase.

  本发明公开了嘧啶衍生物，含有该嘧啶衍生物的组合物和药物，以及制备和使用这些化合物、组合物和药物的方法。这些嘧啶衍生物在治疗与不适当的ErbB家族激酶相关的疾病中很有用。
• Chemical compounds
  申请人：Reno John Michael

  公开号：US20060205740A1

  公开（公告）日：2006-09-14

  The present invention discloses pyrimidine derivatives, compositions and medicaments containing the same, as well as processes for the preparation and use of such compounds, compositions and medicaments. Such pyrimidine derivatives are useful in the treatment of diseases associated with inappropriate ErbB family kinase.

  本发明揭示了嘧啶衍生物、含有该嘧啶衍生物的组合物和药物，以及制备和使用这些化合物、组合物和药物的方法。这些嘧啶衍生物在治疗与不适当的ErbB家族激酶相关的疾病方面具有用途。
• Alkynyl pyrimidines as dual EGFR/ErbB2 kinase inhibitors
  作者：Alex G. Waterson、Kirk L. Stevens、Michael J. Reno、Yue-Mei Zhang、Eric E. Boros、Frederic Bouvier、Abdullah Rastagar、David E. Uehling、Scott H. Dickerson、Bryan Reep、Octerloney B. McDonald、Edgar R. Wood、David W. Rusnak、Krystal J. Alligood、Sharon K. Rudolph

  DOI：10.1016/j.bmcl.2006.01.111

  日期：2006.5

  Anilinoalkynylpyrimidines were prepared and evaluated as dual EGFR/ErbB2 kinase inhibitors. A preference was found for substituted phenyl and heteroaromatic rings attached to the alkyne. In addition, the presence of a potential hydrogen bond donor appended to this ring was favored. Selected molecules in the series demonstrated some activity against human tumor cell lines. (C) 2006 Elsevier Ltd. All rights reserved.