2,4,8-三氯吡啶并[3,4-D]嘧啶 | 1470249-17-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 2,4,8-三氯吡啶并[3,4-D]嘧啶
• 英文名称: 2,4,8-trichloropyrido[3,4-d]pyrimidine
• CAS: 1470249-17-2
• 化学式: C₇H₂Cl₃N₃
• 分子量: 234.472
• InChiKey: CKGWRKCQLNZTDI-UHFFFAOYSA-N

物化性质

• 沸点：
  339.9±42.0 °C(Predicted)
• 密度：
  1.685±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  38.7
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,H315,H320,H335

反应信息

• 作为反应物：
  描述：

  2,4,8-三氯吡啶并[3,4-D]嘧啶 在 sodium acetate 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 溶剂黄146 为溶剂， 反应 42.0h， 生成 2-[(2-morpholin-4-yl-8-oxo-7H-pyrido[3,4-d]pyrimidin-4-yl)amino]cyclopentane-1-carbonitrile
  参考文献：
  名称：

  Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors

  摘要：

  A highly ligand efficient, novel 8-oxo-pyridopyrimidine containing inhibitor of Jak1 and Jak2 isoforms with a pyridone moiety as the hinge-binding motif was discovered. Structure-based design strategies were applied to significantly improve enzyme potency and the polarity of the molecule was adjusted to gain cellular activity. The crystal structures of two representative inhibitors bound to Jak1 were obtained to enable SAR exploration. (C) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2013.08.082
• 作为产物：
  描述：

  2-甲氧基-3-氨基吡啶-4-羧酸 在 氨 、 N,N'-羰基二咪唑 、 三氯氧磷 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 反应 40.0h， 生成 2,4,8-三氯吡啶并[3,4-D]嘧啶
  参考文献：
  名称：

  Design and evaluation of novel 8-oxo-pyridopyrimidine Jak1/2 inhibitors

  摘要：

  A highly ligand efficient, novel 8-oxo-pyridopyrimidine containing inhibitor of Jak1 and Jak2 isoforms with a pyridone moiety as the hinge-binding motif was discovered. Structure-based design strategies were applied to significantly improve enzyme potency and the polarity of the molecule was adjusted to gain cellular activity. The crystal structures of two representative inhibitors bound to Jak1 were obtained to enable SAR exploration. (C) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2013.08.082

文献信息

• Substituted Quinazoline and Pyridopyrimidine Derivatives Useful as Anticancer Agents
  申请人：PFIZER INC.

  公开号：US20190233440A1

  公开（公告）日：2019-08-01

  Compounds of the general formula: processes for the preparation of these compounds, compositions containing these compounds, and the uses of these compounds.

  具有通用公式： 这些化合物的制备方法，包含这些化合物的组合物，以及这些化合物的用途。
• Substituted quinazoline and pyridopyrimidine derivatives useful as anticancer agents
  申请人：PFIZER INC.

  公开号：US10662204B2

  公开（公告）日：2020-05-26

  Compounds of the general formula: processes for the preparation of these compounds, compositions containing these compounds, and administration of these compounds to patients to treat pancreatic, lung, colon and other cancers.

  通式为 制备这些化合物的工艺、含有这些化合物的组合物，以及向患者施用这些化合物以治疗胰腺癌、肺癌、结肠癌和其他癌症。
• SUBSTITUTED QUINAZOLINE AND PYRIDOPYRIMIDINE DERIVATIVES USEFUL AS ANTICANCER AGENTS
  申请人：Pfizer Inc.

  公开号：EP3746435B1

  公开（公告）日：2022-08-03