2-{6-[4-(4-amino-5-fluoro-pyrimidin-2-yloxy)-piperidin-1-yl]-5-fluoro-pyrimidin-4-yloxy}-benzonitrile | 1033834-00-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-{6-[4-(4-amino-5-fluoro-pyrimidin-2-yloxy)-piperidin-1-yl]-5-fluoro-pyrimidin-4-yloxy}-benzonitrile
• 英文别名: 2-(6-(4-(4-Amino-5-fluoropyrimidin-2-yloxy)piperidin-1-yl)-5-fluoropyrimidin-4-yloxy)benzonitrile；2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile
• CAS: 1033834-00-2
• 化学式: C₂₀H₁₇F₂N₇O₂
• 分子量: 425.397
• InChiKey: RBGDSRFSQFCMIQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  123
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  邻羟基苯甲腈 、 2-(1-(6-氯-5-氟嘧啶-4-基)哌啶-4-氧基)-5-氟嘧啶-4-胺 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.17h， 生成 2-{6-[4-(4-amino-5-fluoro-pyrimidin-2-yloxy)-piperidin-1-yl]-5-fluoro-pyrimidin-4-yloxy}-benzonitrile
  参考文献：
  名称：

  5-Fluorocytosine derivatives as inhibitors of deoxycytidine kinase

  摘要：

  A series of potent piperidine-linked cytosine derivatives were prepared as inhibitors of deoxycytidine kinase (dCK). Compound 9h was discovered to be a potent inhibitor of dCK and shows a good combination of cellular potency and pharmacokinetic parameters. Compound 9h blocks the incorporation of radiolabeled cytosine into mouse T-cells in vitro, as well as in vivo in mice following a T-cell challenge. (C) 2009 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2009.09.082

文献信息

• 5-Fluorocytosine derivatives as inhibitors of deoxycytidine kinase
  作者：James E. Tarver、Theodore C. Jessop、Marianne Carlsen、David J. Augeri、Qinghong Fu、Jason P. Healy、Alexander Heim-Riether、Amy Xu、Jerry A. Taylor、Min Shen、Philip E. Keyes、S. David Kimball、Xuan-Chuan Yu、Maricar Miranda、Qingyun Liu、Jonathan C. Swaffield、Amr Nouraldeen、Alan G.E. Wilson、Rick Finch、Kanchan Jhaver、Ann Marie DiGeorge Foushee、Steve Anderson、Tamas Oravecz、Kenneth G. Carson

  DOI：10.1016/j.bmcl.2009.09.082

  日期：2009.12

  A series of potent piperidine-linked cytosine derivatives were prepared as inhibitors of deoxycytidine kinase (dCK). Compound 9h was discovered to be a potent inhibitor of dCK and shows a good combination of cellular potency and pharmacokinetic parameters. Compound 9h blocks the incorporation of radiolabeled cytosine into mouse T-cells in vitro, as well as in vivo in mice following a T-cell challenge. (C) 2009 Published by Elsevier Ltd.