4-[5-phenyl-4-[[(2S)-thian-2-yl]methylamino]furo[2,3-d]pyrimidin-6-yl]phenol | 1415918-73-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 呋喃
• 英文名称: 4-[5-phenyl-4-[[(2S)-thian-2-yl]methylamino]furo[2,3-d]pyrimidin-6-yl]phenol
• CAS: 1415918-73-8
• 化学式: C₂₄H₂₃N₃O₂S
• 分子量: 417.532
• InChiKey: FAYVPNZTZREWDM-IBGZPJMESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  96.5
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (2-溴甲基)二甲胺 、 4-[5-phenyl-4-[[(2S)-thian-2-yl]methylamino]furo[2,3-d]pyrimidin-6-yl]phenol 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-N-[[(2S)-thian-2-yl]methyl]furo[2,3-d]pyrimidin-4-amine
  参考文献：
  名称：

  Synthesis and optimization of substituted furo[2,3-d]-pyrimidin-4-amines and 7H-pyrrolo[2,3-d]pyrimidin-4-amines as ACK1 inhibitors

  摘要：

  Two classes of ACK1 inhibitors, 4,5,6-trisubstituted furo[2,3-d]pyrimidin4-amines and 4,5,6-trisubstituted 7H-pyrrolo[2,3-d]pyrimidin-4-amines, were discovered and evaluated as ACK1 inhibitors. Further structural refinement led to the identification of potent and selective dithiolane inhibitor 37. (C) 2012 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2012.08.020
• 作为产物：
  描述：

  2-氨基-5-(4-甲氧基苯基)-4-苯基呋喃-3-腈 在 三溴化硼 、 三氯氧磷 作用下， 以 二氯甲烷 、 正丁醇 为溶剂， 生成 4-[5-phenyl-4-[[(2S)-thian-2-yl]methylamino]furo[2,3-d]pyrimidin-6-yl]phenol
  参考文献：
  名称：

  Synthesis and optimization of substituted furo[2,3-d]-pyrimidin-4-amines and 7H-pyrrolo[2,3-d]pyrimidin-4-amines as ACK1 inhibitors

  摘要：

  Two classes of ACK1 inhibitors, 4,5,6-trisubstituted furo[2,3-d]pyrimidin4-amines and 4,5,6-trisubstituted 7H-pyrrolo[2,3-d]pyrimidin-4-amines, were discovered and evaluated as ACK1 inhibitors. Further structural refinement led to the identification of potent and selective dithiolane inhibitor 37. (C) 2012 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2012.08.020

文献信息

• Synthesis and optimization of substituted furo[2,3-d]-pyrimidin-4-amines and 7H-pyrrolo[2,3-d]pyrimidin-4-amines as ACK1 inhibitors
  作者：XianYun Jiao、David J. Kopecky、JinSong Liu、JinQian Liu、Juan C. Jaen、Mario G. Cardozo、Rajiv Sharma、Nigel Walker、Holger Wesche、Shyun Li、Ellyn Farrelly、Shou-Hua Xiao、Zhulun Wang、Frank Kayser

  DOI：10.1016/j.bmcl.2012.08.020

  日期：2012.10

  Two classes of ACK1 inhibitors, 4,5,6-trisubstituted furo[2,3-d]pyrimidin4-amines and 4,5,6-trisubstituted 7H-pyrrolo[2,3-d]pyrimidin-4-amines, were discovered and evaluated as ACK1 inhibitors. Further structural refinement led to the identification of potent and selective dithiolane inhibitor 37. (C) 2012 Published by Elsevier Ltd.