2-(4-Fluoro-2-methylphenyl)-9-methyl-6-methylsulfonylpurine | 552315-09-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(4-Fluoro-2-methylphenyl)-9-methyl-6-methylsulfonylpurine
• CAS: 552315-09-0
• 化学式: C₁₄H₁₃FN₄O₂S
• 分子量: 320.347
• InChiKey: JQSXJSFXHUYZDJ-UHFFFAOYSA-N

物化性质

• 沸点：
  431.5±55.0 °C(Predicted)
• 密度：
  1.46±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  86.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-(4-Fluoro-2-methylphenyl)-9-methyl-6-methylsulfonylpurine 在 4-二甲氨基吡啶 、 ammonium hydroxide 、 sodium hydride 、 二甲基亚砜 作用下， 以 四氢呋喃 为溶剂， 生成 1-[2-(4-Fluoro-2-methyl-phenyl)-9-methyl-9H-purin-6-yl]-1-(2-methoxy-phenyl)-urea
  参考文献：
  名称：

  N-Phenyl-N-purin-6-yl ureas: The design and synthesis of p38α MAP kinase inhibitors

  摘要：

  The design, synthesis and SAR of a series of 2,6,9-trisubstituted purine inhibitors of p38alpha kinase is reported. Synthetic routes were devised to allow for array synthesis in which all three points of diversity could be facilely explored. The binding of this novel series to p38alpha kinase, which was predicted to have several key interactions in common with SB-203580, was confirmed by X-ray crystallography of 19 (p38 IC50 = 82 nM). (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00048-9
• 作为产物：
  描述：

  2-(4-Fluoro-2-methyl-phenyl)-9-methyl-6-methylsulfanyl-9H-purine 在 Oxone 作用下， 以 四氢呋喃 、 水 为溶剂， 生成 2-(4-Fluoro-2-methylphenyl)-9-methyl-6-methylsulfonylpurine
  参考文献：
  名称：

  N-Phenyl-N-purin-6-yl ureas: The design and synthesis of p38α MAP kinase inhibitors

  摘要：

  The design, synthesis and SAR of a series of 2,6,9-trisubstituted purine inhibitors of p38alpha kinase is reported. Synthetic routes were devised to allow for array synthesis in which all three points of diversity could be facilely explored. The binding of this novel series to p38alpha kinase, which was predicted to have several key interactions in common with SB-203580, was confirmed by X-ray crystallography of 19 (p38 IC50 = 82 nM). (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00048-9

文献信息

• Novel compounds
  申请人：Adams Leroy Jerry

  公开号：US20050288503A1

  公开（公告）日：2005-12-29

  Novel substituted pyrrolo[2,3-d]pyrimidin-4-yl compounds and compositions for use in therapy as CSBP/p38 kinase inhibitors.

  小说替代吡咯并[2,3-d]嘧啶-4-基化合物和组合物，作为CSBP/p38激酶抑制剂在治疗中使用。
• NOVEL COMPOUNDS
  申请人：SMITHKLINE BEECHAM CORPORATION

  公开号：EP1551410A2

  公开（公告）日：2005-07-13
• [EN] NOVEL COMPOUNDS<br/>[FR] NOUVEAUX COMPOSES
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2004021979A2

  公开（公告）日：2004-03-18

  Novel substituted pyrrolo[2.3-d]pyrimidin-4-yl compounds and compositions for use in therapy as CSBP/p38 kinase inhibitors.