tert-butyl 4-(2-methyl-4-((6-(methylamino)pyrido[3,4-d]pyrimidin-4-yl)amino)phenoxy)benzoate | 943784-65-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: tert-butyl 4-(2-methyl-4-((6-(methylamino)pyrido[3,4-d]pyrimidin-4-yl)amino)phenoxy)benzoate
• CAS: 943784-65-4
• 化学式: C₂₆H₂₇N₅O₃
• 分子量: 457.532
• InChiKey: BDAZLRXYWMMJPI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.87
• 重原子数：
  34.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  98.26
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-(2-methyl-4-((6-(methylamino)pyrido[3,4-d]pyrimidin-4-yl)amino)phenoxy)benzoate 在 三乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成
  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：

  4-氯-6-氟吡啶并[3,4-D]嘧啶 在 三乙胺 作用下， 以 二甲基亚砜 、 1,2-二氯乙烷 、 叔丁醇 为溶剂， 生成 tert-butyl 4-(2-methyl-4-((6-(methylamino)pyrido[3,4-d]pyrimidin-4-yl)amino)phenoxy)benzoate
  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