N-8-(2-chlorophenyl)-N-2-(2,6-difluorophenyl)-9-isopropyl-9H-purine-2,8-diamine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: N-8-(2-chlorophenyl)-N-2-(2,6-difluorophenyl)-9-isopropyl-9H-purine-2,8-diamine
• 英文别名: 8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-propan-2-ylpurine-2,8-diamine
• 化学式: C₂₀H₁₇ClF₂N₆
• 分子量: 414.845
• InChiKey: IPDSQEZRSOVVIZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  29
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  67.7
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2,6-二氟苯胺 在 palladium on activated charcoal 氢气 、 N,N-二异丙基乙胺 、 N,N'-二环己基碳二亚胺 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 3.75h， 生成 N-8-(2-chlorophenyl)-N-2-(2,6-difluorophenyl)-9-isopropyl-9H-purine-2,8-diamine
  参考文献：
  名称：

  The development of novel C-2, C-8, and N-9 trisubstituted purines as inhibitors of TNF-α production

  摘要：

  A series of C-2, C-8, and N-9 trisubstituted purine based inhibitors of TNF-alpha production are described. The most potent analogs showed low nanomolar activity against LPS-induced TNF-alpha production in a THP-1 cell based assay. The SAR of the series was optimized with the aid of X-ray co-crystal structures of these inhibitors bound with mutated p38 (mp38).

  DOI：

  10.1016/j.bmcl.2006.05.050

文献信息

• The development of novel C-2, C-8, and N-9 trisubstituted purines as inhibitors of TNF-α production
  作者：Mark Sabat、John C. VanRens、Michael P. Clark、Todd A. Brugel、Jennifer Maier、Roger G. Bookland、Matthew J. Laufersweiler、Steven K. Laughlin、Adam Golebiowski、Biswanath De、Lily C. Hsieh、Richard L. Walter、Marlene J. Mekel、Michael J. Janusz

  DOI：10.1016/j.bmcl.2006.05.050

  日期：2006.8

  A series of C-2, C-8, and N-9 trisubstituted purine based inhibitors of TNF-alpha production are described. The most potent analogs showed low nanomolar activity against LPS-induced TNF-alpha production in a THP-1 cell based assay. The SAR of the series was optimized with the aid of X-ray co-crystal structures of these inhibitors bound with mutated p38 (mp38).