Methanesulfonic acid 2-{3-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-pyrimidin-2-ylamino]-phenyl}-ethyl ester | 886548-00-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并吡啶类
• 英文名称: Methanesulfonic acid 2-{3-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-pyrimidin-2-ylamino]-phenyl}-ethyl ester
• 英文别名: 2-[3-methyl-4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]ethyl methanesulfonate
• CAS: 886548-00-1
• 化学式: C₂₁H₂₁N₅O₃S
• 分子量: 423.495
• InChiKey: JKKJDUGYEXEKLC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  30
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  118
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  吗啉 、 Methanesulfonic acid 2-{3-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-pyrimidin-2-ylamino]-phenyl}-ethyl ester 以 N,N-二甲基甲酰胺 为溶剂， 生成 {4-[2-(morpholin-4-yl)ethyl]-2-methylphenyl}-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amine
  参考文献：
  名称：

  Synthesis of 2-amino-4-(7-azaindol-3-yl)pyrimidines as cyclin dependent kinase 1 (CDK1) inhibitors

  摘要：

  A novel series of 2-amino-4-(7-azaindol-3-yl)pyrimidines was discovered as cyclin dependent kinase I (CDK1) inhibitors. The core structure was synthesized via Pd(11) catalyzed coupling reaction. A number of analogues showed good potency for CDK1 and exhibited cellular antiproliferation activity. The structure-activity relationship is described. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.06.073
• 作为产物：
  描述：

  1-苯磺酰基吡咯并吡啶-3-硼酸酯 在 四(三苯基膦)钯 、 potassium carbonate 、 三乙胺 作用下， 以 乙二醇二甲醚 、 二氯甲烷 、 乙二醇甲醚 为溶剂， 生成 Methanesulfonic acid 2-{3-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-pyrimidin-2-ylamino]-phenyl}-ethyl ester
  参考文献：
  名称：

  Synthesis of 2-amino-4-(7-azaindol-3-yl)pyrimidines as cyclin dependent kinase 1 (CDK1) inhibitors

  摘要：

  A novel series of 2-amino-4-(7-azaindol-3-yl)pyrimidines was discovered as cyclin dependent kinase I (CDK1) inhibitors. The core structure was synthesized via Pd(11) catalyzed coupling reaction. A number of analogues showed good potency for CDK1 and exhibited cellular antiproliferation activity. The structure-activity relationship is described. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.06.073

文献信息

• US7855205B2
  申请人：——

  公开号：US7855205B2

  公开（公告）日：2010-12-21
• Synthesis of 2-amino-4-(7-azaindol-3-yl)pyrimidines as cyclin dependent kinase 1 (CDK1) inhibitors
  作者：Shenlin Huang、Ronghua Li、Peter J. Connolly、Stuart Emanuel、Steven A. Middleton

  DOI：10.1016/j.bmcl.2006.06.073

  日期：2006.9

  A novel series of 2-amino-4-(7-azaindol-3-yl)pyrimidines was discovered as cyclin dependent kinase I (CDK1) inhibitors. The core structure was synthesized via Pd(11) catalyzed coupling reaction. A number of analogues showed good potency for CDK1 and exhibited cellular antiproliferation activity. The structure-activity relationship is described. (c) 2006 Elsevier Ltd. All rights reserved.