N5-(1-环庚基-1H-吡唑并[3,4-d]嘧啶-6-基)吡啶-2,5-二胺 | 1352193-42-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并嘧啶类
• 中文名称: N5-(1-环庚基-1H-吡唑并[3,4-d]嘧啶-6-基)吡啶-2,5-二胺
• 英文名称: N5-(1-Cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)pyridine-2,5-diamine
• 英文别名: 5-N-(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)pyridine-2,5-diamine
• CAS: 1352193-42-0
• 化学式: C₁₇H₂₁N₇
• 分子量: 323.401
• InChiKey: VMHSLUNMBSVUFN-UHFFFAOYSA-N

物化性质

• 沸点：
  584.3±60.0 °C(Predicted)
• 密度：
  1.44±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  94.5
• 氢给体数：
  2
• 氢受体数：
  6

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  N5-(1-环庚基-1H-吡唑并[3,4-d]嘧啶-6-基)吡啶-2,5-二胺 在 potassium carbonate 、 N,N-二异丙基乙胺 作用下， 以 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 生成 N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]methanesulfonamide
  参考文献：
  名称：

  Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I)

  摘要：

  A novel class of pyrazolopyrimidine-sulfonamides was discovered as selective dual inhibitors of aurora kinase A (AKA) and cyclin-dependent kinase 1 (CDK1). These inhibitors were originally designed based on an early lead (compound I). SAR development has led to the discovery of potent inhibitors with single digit nM IC(50)s towards both AKA and CDK1. An exemplary compound 1a has demonstrated good efficacy in an HCT116 colon cancer xenograft model. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.06.129
• 作为产物：
  描述：

  1-cycloheptyl-6-(methylsulfonyl)-1H-pyrazolo[3,4-d]pyrimidine 在 三氟乙酸 作用下， 以 二氯甲烷 、 二甲基亚砜 为溶剂， 生成 N5-(1-环庚基-1H-吡唑并[3,4-d]嘧啶-6-基)吡啶-2,5-二胺
  参考文献：
  名称：

  Design, synthesis, and biological evaluation of pyrazolopyrimidine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (part I)

  摘要：

  A novel class of pyrazolopyrimidine-sulfonamides was discovered as selective dual inhibitors of aurora kinase A (AKA) and cyclin-dependent kinase 1 (CDK1). These inhibitors were originally designed based on an early lead (compound I). SAR development has led to the discovery of potent inhibitors with single digit nM IC(50)s towards both AKA and CDK1. An exemplary compound 1a has demonstrated good efficacy in an HCT116 colon cancer xenograft model. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.06.129