tert-butyl(S)-3-((4-chloro-5-(trifluoromethyl)pyrimidin-2-yl)amino)piperidine-1-carboxylate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: tert-butyl(S)-3-((4-chloro-5-(trifluoromethyl)pyrimidin-2-yl)amino)piperidine-1-carboxylate
• 英文别名: Tert-butyl 3-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate；tert-butyl 3-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• 化学式: C₁₅H₂₀ClF₃N₄O₂
• 分子量: 380.798
• InChiKey: IBIVJQHDVKVWQO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  67.4
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  三苯基膦钯 、 tert-butyl(S)-3-((4-chloro-5-(trifluoromethyl)pyrimidin-2-yl)amino)piperidine-1-carboxylate 、 6-chloro-3-iodo-1-(benzenesulfonyl)-1H-pyrrol[2,3-b]pyridine 在 六甲基二锡 作用下， 以31 %的产率得到tert-butyl(S)-3-((4-(6-chloro-1-(benzenesulfonyl)-1H-pyrrol[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl)amino)piperidine-1-carboxylate
  参考文献：
  名称：

  AROMATIC HETEROCYCLIC COMPOUND, PHARMACEUTICAL COMPOSITION AND USE THEREOF

  摘要：

  一种芳香杂环化合物、一种药物组合物及其用途。具体公开了一种如式 I 所示的化合物、其立体异构体、非对映异构体、或前述任一项的药学上可接受的盐，或前述任一项的晶型或溶质。该芳香杂环化合物具有新颖的结构、良好的 CDK7 抑制活性和选择性。

  公开号：

  EP4269402A1

文献信息

• ERK INHIBITORS AND USES THEREOF
  申请人：Celgene Avilomics Research, Inc.

  公开号：US20140228322A1

  公开（公告）日：2014-08-14

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用它们的方法。
• Inhibitors of cyclin dependent kinase 7 (CDK7)
  申请人：Syros Pharmaceuticals, Inc.

  公开号：US11311542B2

  公开（公告）日：2022-04-26

  The present invention provides, inter alia, compounds having the structures of formulas described herein; pharmaceutically acceptable salts, solvates, hydrates, tautomers, and isotopic forms thereof; and compositions (e.g., pharmaceutical compositions and kits) containing one or more of the foregoing. Also provided are methods of administering and uses involving the compounds and/or pharmaceutical compositions for treating or preventing disease. The disease can be a proliferative disease, such as a cancer (e.g., a blood cancer (e.g., a leukemia or lymphoma), a brain cancer, a breast cancer, melanoma, multiple myeloma, or an ovarian cancer) a benign neoplasm, pathologic angiogenesis, or a fibrotic disease. While no aspect of the invention is limited by the biological events that may transpire, administering a compound or other composition described herein may selectively inhibit the aberrant expression or activity of cyclin-dependent kinase 7 (CDK7) and, thereby, induce cellular apoptosis and/or inhibit the transcription of disease-related genes in the patient (or in a biological sample).

  本发明特别提供了具有本文所述公式结构的化合物；其药学上可接受的盐、溶液剂、水合物、同系物和同位素形式；以及含有一种或多种上述物质的组合物（如药物组合物和试剂盒）。此外，还提供了治疗或预防疾病的化合物和/或药物组合物的施用方法和用途。疾病可以是增殖性疾病，如癌症（如血癌（如白血病或淋巴瘤）、脑癌、乳腺癌、黑色素瘤、多发性骨髓瘤或卵巢癌）良性肿瘤、病理性血管生成或纤维化疾病。虽然本发明的任何方面都不受可能发生的生物事件的限制，但施用本文所述的化合物或其他组合物可选择性地抑制细胞周期蛋白依赖性激酶7（CDK7）的异常表达或活性，从而诱导细胞凋亡和/或抑制患者（或生物样本）中疾病相关基因的转录。
• [EN] AROMATIC HETEROCYCLIC COMPOUND, PHARMACEUTICAL COMPOSITION AND USE THEREOF<br/>[FR] COMPOSÉ HÉTÉROCYCLIQUE AROMATIQUE, COMPOSITION PHARMACEUTIQUE ET UTILISATION DE CELUI-CI<br/>[ZH] 芳香杂环类化合物、药物组合物及其应用
  申请人：[en]GT APEIRON THERAPEUTICS LIMITED;[zh]湃隆生物科技有限公司（香港）

  公开号：WO2022134641A1

  公开（公告）日：2022-06-30

  一种芳香杂环类化合物、药物组合物及其应用。具体公开了一种如式I所示的化合物、其立体异构体、其非对映异构体，或前述任一者的药学上可接受的盐，或前述任一者的晶型或溶剂合物。该芳香杂环类化合物结构新颖，具有较好的CDK7抑制活性，选择性较好。
• INHIBITORS OF CYCLIN-DEPENDENT KINASE 7 (CDK7)
  申请人：Syros Pharmaceuticals, Inc.

  公开号：EP3484871A1

  公开（公告）日：2019-05-22
• INHIBITORS OF CYCLIN DEPENDENT KINASE 7 (CDK7)
  申请人：Syros Pharmaceuticals, Inc.

  公开号：US20210379065A1

  公开（公告）日：2021-12-09

  The present invention provides, inter alia, compounds having the structures of formulas described herein; pharmaceutically acceptable salts, solvates, hydrates, tautomers, and isotopic forms thereof; and compositions (e.g., pharmaceutical compositions and kits) containing one or more of the foregoing. Also provided are methods of administering and uses involving the compounds and/or pharmaceutical compositions for treating or preventing disease. The disease can be a proliferative disease, such as a cancer (e.g., a blood cancer (e.g., a leukemia or lymphoma), a brain cancer, a breast cancer, melanoma, multiple myeloma, or an ovarian cancer) a benign neoplasm, pathologic angiogenesis, or a fibrotic disease. While no aspect of the invention is limited by the biological events that may transpire, administering a compound or other composition described herein may selectively inhibit the aberrant expression or activity of cyclin-dependent kinase 7 (CDK7) and, thereby, induce cellular apoptosis and/or inhibit the transcription of disease-related genes in the patient (or in a biological sample).