N-[5-(9-Methoxy-10,11-dihydro-5-oxa-2,4,11-triaza-dibenzo[a,d]cyclohepten-1-ylamino)-pyrimidin-2-yl]-benzamide | 872042-46-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: N-[5-(9-Methoxy-10,11-dihydro-5-oxa-2,4,11-triaza-dibenzo[a,d]cyclohepten-1-ylamino)-pyrimidin-2-yl]-benzamide
• 英文别名: N-[5-[(5,6-Dihydro-7-methoxypyrimido[4,5-b][1,4]benzoxazepin-4-yl)amino]-2-pyrimidinyl]benzamide；N-[5-[(7-methoxy-5,6-dihydropyrimido[4,5-b][1,4]benzoxazepin-4-yl)amino]pyrimidin-2-yl]benzamide
• CAS: 872042-46-1
• 化学式: C₂₃H₁₉N₇O₃
• 分子量: 441.449
• InChiKey: YVHBZMAYDURZMQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  33
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  123
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2-(N-苯甲酰基)-氨基-5-氨基嘧啶 、 1-Chloro-9-methoxy-10,11-dihydro-5-oxa-2,4,11-triaza-dibenzo[a,d]cycloheptene 在 tris(dibenzylideneacetone)dipalladium (0) 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 sodium t-butanolate 作用下， 以 1,4-二氧六环 为溶剂， 生成 N-[5-(9-Methoxy-10,11-dihydro-5-oxa-2,4,11-triaza-dibenzo[a,d]cyclohepten-1-ylamino)-pyrimidin-2-yl]-benzamide
  参考文献：
  名称：

  Pyrimido-oxazepine as a versatile template for the development of inhibitors of specific kinases

  摘要：

  Pyrimido-oxazepine based sub-micromolar inhibitors (2-4) for Aurora and FLT-3 were designed and synthesized. These preliminary results supported the potential use of pyrimido-oxazepines as a versatile template for developing specific kinase inhibitors. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.08.098

文献信息

• Pyrimido-oxazepine as a versatile template for the development of inhibitors of specific kinases
  作者：Weitao Pan、Hu Liu、Yong-Jiang Xu、Xin Chen、Ki Hwan Kim、Daniel L. Milligan、John Columbus、Yaron R. Hadari、Paul Kussie、Wai C. Wong、Marc Labelle

  DOI：10.1016/j.bmcl.2005.08.098

  日期：2005.12

  Pyrimido-oxazepine based sub-micromolar inhibitors (2-4) for Aurora and FLT-3 were designed and synthesized. These preliminary results supported the potential use of pyrimido-oxazepines as a versatile template for developing specific kinase inhibitors. (c) 2005 Elsevier Ltd. All rights reserved.