N6-methyl-N4-[3-methyl-4-(piperidin-4-yloxy)-phenyl]-pyrido[3,4-d]pyrimidine-4,6-diamine | 799244-10-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 英文名称: N6-methyl-N4-[3-methyl-4-(piperidin-4-yloxy)-phenyl]-pyrido[3,4-d]pyrimidine-4,6-diamine
• CAS: 799244-10-3
• 化学式: C₂₀H₂₄N₆O
• 分子量: 364.45
• InChiKey: CIHMBVTYIBNQIA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.25
• 重原子数：
  27.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  83.99
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  N6-methyl-N4-[3-methyl-4-(piperidin-4-yloxy)-phenyl]-pyrido[3,4-d]pyrimidine-4,6-diamine 、 2,6-二氟异氰酸苯酯 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 4-[2-Methyl-4-(6-methylamino-pyrido[3,4-d]pyrimidin-4-ylamino)-phenoxy]-piperidine-1-carboxylic acid (2,6-difluoro-phenyl)-amide
  参考文献：
  名称：

  The discovery of highly selective erbB2 (Her2) inhibitors for the treatment of cancer

  摘要：

  The synthesis and biological evaluation of potent and selective inhibitors of the erbB2 kinase is presented. Based on the 4-anilinoquinazoline chemotype, the syntheses of several new series of erbB2 inhibitors are described with quinazoline and pyrido[4,3-d]pyrimidine cores. The vast majority of these compounds are found to be >100x selective over the closely related EGFR kinase. Two lead compounds are further shown to have low clearance and moderate bioavailability in rat. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.03.046
• 作为产物：
  描述：

  tert-butyl 4-(2-methyl-4-((6-(methylamino)pyrido[3,4-d]pyrimidin-4-yl)amino)phenoxy)piperidine-1-carboxylate 在 盐酸 作用下， 以 乙酸乙酯 为溶剂， 生成 N6-methyl-N4-[3-methyl-4-(piperidin-4-yloxy)-phenyl]-pyrido[3,4-d]pyrimidine-4,6-diamine
  参考文献：
  名称：

  The discovery of highly selective erbB2 (Her2) inhibitors for the treatment of cancer

  摘要：

  The synthesis and biological evaluation of potent and selective inhibitors of the erbB2 kinase is presented. Based on the 4-anilinoquinazoline chemotype, the syntheses of several new series of erbB2 inhibitors are described with quinazoline and pyrido[4,3-d]pyrimidine cores. The vast majority of these compounds are found to be >100x selective over the closely related EGFR kinase. Two lead compounds are further shown to have low clearance and moderate bioavailability in rat. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.03.046