N-(4,6-diaminopyrimidin-5-yl)-2-(3,4,5-trimethoxyphenyl)acetamide | 376629-49-1

• 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: N-(4,6-diaminopyrimidin-5-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
• CAS: 376629-49-1
• 化学式: C₁₅H₁₉N₅O₄
• 分子量: 333.347
• InChiKey: CEYMUTGCNIGROW-UHFFFAOYSA-N

物化性质

• 沸点：
  612.9±55.0 °C(Predicted)
• 密度：
  1.353±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  135
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  N-(4,6-diaminopyrimidin-5-yl)-2-(3,4,5-trimethoxyphenyl)acetamide 在 sodium methylate 作用下， 以 乙醇 为溶剂， 生成 8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amine
  参考文献：
  名称：

  Adenine derived inhibitors of the molecular chaperone HSP90—SAR explained through multiple X-ray structures

  摘要：

  Multiple co-crystal structures of an adenine-based series of inhibitors bound to the molecular chaperone Hsp90 have been determined. These structures explain the observed SAR for previously described compounds and new compounds, which possess up to 8-fold improved potency against the isolated enzyme. Anti-tumour cell potency and mechanism of action data is also described for the most potent compounds. These data should enable the design of more potent Hsp90 inhibitors. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.11.011
• 作为产物：
  描述：

  3,4,5-三甲氧基苯乙酸 、 4,5,6-三氨基嘧啶 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 N-(4,6-diaminopyrimidin-5-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
  参考文献：
  名称：

  Adenine derived inhibitors of the molecular chaperone HSP90—SAR explained through multiple X-ray structures

  摘要：

  Multiple co-crystal structures of an adenine-based series of inhibitors bound to the molecular chaperone Hsp90 have been determined. These structures explain the observed SAR for previously described compounds and new compounds, which possess up to 8-fold improved potency against the isolated enzyme. Anti-tumour cell potency and mechanism of action data is also described for the most potent compounds. These data should enable the design of more potent Hsp90 inhibitors. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.11.011

文献信息

• Adenine derived inhibitors of the molecular chaperone HSP90—SAR explained through multiple X-ray structures
  作者：Brian Dymock、Xavier Barril、Mandy Beswick、Adam Collier、Nicholas Davies、Martin Drysdale、Alexandra Fink、Christophe Fromont、Roderick E. Hubbard、Andrew Massey、Allan Surgenor、Lisa Wright

  DOI：10.1016/j.bmcl.2003.11.011

  日期：2004.1

  Multiple co-crystal structures of an adenine-based series of inhibitors bound to the molecular chaperone Hsp90 have been determined. These structures explain the observed SAR for previously described compounds and new compounds, which possess up to 8-fold improved potency against the isolated enzyme. Anti-tumour cell potency and mechanism of action data is also described for the most potent compounds. These data should enable the design of more potent Hsp90 inhibitors. (C) 2003 Elsevier Ltd. All rights reserved.