2-Amino-9-(2-chloro-6-fluorophenyl)-4-methyl-7-oxo-6,7,8,9-tetrahydrothieno[2,3-b:4,5-b']dipyridine-3-carbonitrile | 573939-11-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2-Amino-9-(2-chloro-6-fluorophenyl)-4-methyl-7-oxo-6,7,8,9-tetrahydrothieno[2,3-b:4,5-b']dipyridine-3-carbonitrile
• 英文别名: 4-amino-13-(2-chloro-6-fluorophenyl)-6-methyl-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile
• CAS: 573939-11-4
• 化学式: C₁₈H₁₂ClFN₄OS
• 分子量: 386.837
• InChiKey: OLVYLCITEQCBHU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  26
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  120
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-(2-chloro-6-fluorophenyl)-2-mercapto-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile compound with 4-methylmorpholine (1:1) 、 丙酮 、 丙二腈 以 乙醇 为溶剂， 生成 2-Amino-9-(2-chloro-6-fluorophenyl)-4-methyl-7-oxo-6,7,8,9-tetrahydrothieno[2,3-b:4,5-b']dipyridine-3-carbonitrile
  参考文献：
  名称：

  2-Amino-9-aryl-3-cyano-4-methyl-7-oxo-6,7,8,9-tetrahydropyrido[2′,3′:4,5]thieno[2,3-b]pyridine derivatives as selective progesterone receptor agonists

  摘要：

  High throughput screening of the corporate compound collection led to the identification of a novel series of 2-amino-9-aryl-3-cyano-4-methyl-7-oxo-6,7,8,9-tetrahydropyrido[2',3':4,5]thieno[2,3-b]pyridine derivatives as selective PR agonists. Initial SAR exploration leading to potent and selective agonists 9 and 11, X-ray crystal structure of 9 bound to PR-LBD and preliminary developability data are described. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.100

文献信息

• 2-Amino-9-aryl-3-cyano-4-methyl-7-oxo-6,7,8,9-tetrahydropyrido[2′,3′:4,5]thieno[2,3-b]pyridine derivatives as selective progesterone receptor agonists
  作者：Yonghui Wang、Chaya Duraiswami、Kevin P. Madauss、Thuy B. Tran、Shawn P. Williams、Su-Jun Deng、Todd L. Graybill、Marlys Hammond、David G. Jones、Eugene T. Grygielko、Jeffrey D. Bray、Scott K. Thompson

  DOI：10.1016/j.bmcl.2009.07.100

  日期：2009.9

  High throughput screening of the corporate compound collection led to the identification of a novel series of 2-amino-9-aryl-3-cyano-4-methyl-7-oxo-6,7,8,9-tetrahydropyrido[2',3':4,5]thieno[2,3-b]pyridine derivatives as selective PR agonists. Initial SAR exploration leading to potent and selective agonists 9 and 11, X-ray crystal structure of 9 bound to PR-LBD and preliminary developability data are described. (C) 2009 Elsevier Ltd. All rights reserved.