(S)-3-(5-Amino-4-methylamino-pyrimidin-2-ylamino)-2-methyl-butan-2-ol | 918891-79-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: (S)-3-(5-Amino-4-methylamino-pyrimidin-2-ylamino)-2-methyl-butan-2-ol
• CAS: 918891-79-9
• 化学式: C₁₀H₁₉N₅O
• 分子量: 225.294
• InChiKey: PMRWKVGHEXFOKF-LURJTMIESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.67
• 重原子数：
  16.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  96.09
• 氢给体数：
  4.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  (S)-3-(5-Amino-4-methylamino-pyrimidin-2-ylamino)-2-methyl-butan-2-ol 、 2-氯苯甲基异硫代氰酸酯 在 N,N-二异丙基乙胺 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.25h， 生成 (3S)-3-[[8-[(2-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylbutan-2-ol
  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
• 作为产物：
  描述：

  2-氯-N-甲基-5-硝基-4-氨基嘧啶 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 反应 1.5h， 生成 (S)-3-(5-Amino-4-methylamino-pyrimidin-2-ylamino)-2-methyl-butan-2-ol
  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