[2-[(2-Chlorophenyl)methylamino]-5-nitropyrimidin-4-yl] thiocyanate | 921213-54-9

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: [2-[(2-Chlorophenyl)methylamino]-5-nitropyrimidin-4-yl] thiocyanate
• CAS: 921213-54-9
• 化学式: C₁₂H₈ClN₅O₂S
• 分子量: 321.747
• InChiKey: VLMSGYNSLBKRNS-UHFFFAOYSA-N

物化性质

• 沸点：
  545.1±60.0 °C(Predicted)
• 密度：
  1.55±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  133
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  [2-[(2-Chlorophenyl)methylamino]-5-nitropyrimidin-4-yl] thiocyanate 、 4-氨甲基哌啶 以 二氯甲烷 为溶剂， 反应 16.0h， 生成 N2-(2-chloro-benzyl)-5-nitro-N4-piperidin-4-ylmethyl-pyrimidine-2,4-diamine
  参考文献：
  名称：

  Discovery of potent and selective PKC-θ inhibitors

  摘要：

  An uHTS campaign was performed to identify selective inhibitors of PKC-theta. Initial triaging of the hit set based on selectivity and historical analysis led to the identification of 2,4-diamino-5-nitropyrimidines as potent and selective PKC-theta inhibitors. A homology model and initial SAR is presented demonstrating that a 2-arylalkylamino substituent in conjunction with suitable 4-diamino substituent are essential for achieving selectivity over many kinases. Additional hit to lead profiling is presented on selected compounds. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.09.056
• 作为产物：
  描述：

  2-氯-5-硝基-4-硫氰酸基嘧啶 、 邻氯苯甲胺 在 三乙胺 作用下， 以 乙醇 为溶剂， 反应 16.0h， 生成 [2-[(2-Chlorophenyl)methylamino]-5-nitropyrimidin-4-yl] thiocyanate
  参考文献：
  名称：

  Discovery of potent and selective PKC-θ inhibitors

  摘要：

  An uHTS campaign was performed to identify selective inhibitors of PKC-theta. Initial triaging of the hit set based on selectivity and historical analysis led to the identification of 2,4-diamino-5-nitropyrimidines as potent and selective PKC-theta inhibitors. A homology model and initial SAR is presented demonstrating that a 2-arylalkylamino substituent in conjunction with suitable 4-diamino substituent are essential for achieving selectivity over many kinases. Additional hit to lead profiling is presented on selected compounds. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.09.056

文献信息

• Pyrimidine derivatives
  申请人：Boehringer Ingelheim Pharma KG

  公开号：US20030171359A1

  公开（公告）日：2003-09-11

  The present invention relates to trisubstituted pyrimidines of formula (I) 1 wherein 0R a to R e are defined as in claim 1, which are suitable for the treatment of illnesses characterised by excessive or abnormal cell proliferation, the use thereof for preparing a pharmaceutical composition with the abovementioned properties, and processes for the preparation thereof.

  本发明涉及式（I）的三取代嘧啶化合物，其中R至R如权利要求书中所定义，适用于治疗由细胞过度或异常增殖特征的疾病，其用于制备具有上述特性的药物组合物，以及其制备方法。
• PYRIMIDINE DERIVATIVES
  申请人：DAHMANN Georg

  公开号：US20100152167A1

  公开（公告）日：2010-06-17

  The present invention relates to trisubstituted pyrimidines of formula (I) wherein 0R a to R e are defined as in claim 1 , which are suitable for the treatment of illnesses characterised by excessive or abnormal cell proliferation, the use thereof for preparing a pharmaceutical composition with the abovementioned properties, and processes for the preparation thereof.

  本发明涉及式(I)的三取代嘧啶，其中0R至Re如权利要求1中所定义，适用于治疗由过度或异常细胞增殖所表征的疾病，其用于制备具有上述特性的药物组合物，以及其制备过程。
• PYRIMIDINDERIVATE, ARZNEIMITTEL ENTHALTEND DIESE VERBINDUNGEN, DEREN VERWENDUNG UND VERFAHREN ZU IHRER HERSTELLUNG
  申请人：Boehringer Ingelheim Pharma GmbH & Co.KG

  公开号：EP1438053A1

  公开（公告）日：2004-07-21
• Pyrimidinderivate, Arzneimittel enthaltend diese Verbindungen, deren Verwendung und Verfahren zu ihrer Herstellung
  申请人：Boehringer Ingelheim Pharma GmbH & Co. KG

  公开号：EP2090571B1

  公开（公告）日：2012-05-16
• US7173028B2
  申请人：——

  公开号：US7173028B2

  公开（公告）日：2007-02-06