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利拉利汀母核 | 853029-57-9

利拉利汀母核
8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-(4-methyl-2-quinazolinyl)methyl-1H-purine-2,6-dione
853029-57-9
C20H17BrN6O2
453.291982412338
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:利拉利汀母核结构式
利拉利汀母核价格
名称和标识符
MDL MFCD18642578
InChIKey RCZJXCXNYGHNSR-UHFFFAOYSA-N
Inchi 1S/C20H17BrN6O2/c1-4-5-10-26-16-17(24-19(26)21)25(3)20(29)27(18(16)28)11-15-22-12(2)13-8-6-7-9-14(13)23-15/h6-9H,10-11H2,1-3H3
SMILES O=C1N(CC2N=C(C)C3C(=CC=CC=3)N=2)C(=O)N(C)C2N=C(N(C1=2)CC#CC)Br
别名信息
- 中文别名 -
  • 利拉利汀母核
  • 8-溴-7-(2-丁炔)-3-甲基-1-((4-甲基喹唑啉-2-基)甲基)-黄嘌呤
  • 8-溴-7-(2-丁炔-1-基)-3,7-二氢-3-甲基-1-((4-甲基-2-喹唑啉基)甲基)-1H-嘌呤-2,6-二酮
  • 8-溴-7-(2-丁炔-1-基)-3,7-二氢-3-甲基-1-[(4-甲基-2-喹唑啉基)甲基]-1H-嘌呤-2,6-二酮
  • 8-溴-7-丁炔-3-甲基-1-(4-甲基-喹唑啉-2-甲基)-3,7-二氢-嘌呤-2,6-二酮
  • 利格列汀母核
  • 利格列汀杂质A
- 英文别名 -
  • 8-Bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione
  • 8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dione
  • 8-Bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquin-azolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione
  • 8-bromo-7-(but-2-ynyl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione
  • 8-BROMO-7-BUT-2-YNYL-3-METHYL-1-(4-METHYL-QUINAZOLIN-2-YLMETHYL)-3,7-DIHYDRO-PURINE-2,6-DIONE
  • 1-[(4-methyl-quinazolin-2-yl)methyl]-3-m
  • 1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(but-2-ynyl)-8-bromo-xanthine
  • 1H-Purine-2,6-dione,8-bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]
  • 2-bromo-1-(but-2-ynyl)-4-methyl-6-((4-methylquinazolin-2-yl)methyl)-1H-imidazo[4,5-b]pyridine-5,7-(4H,6H)-dione
  • X4789
  • RCZJXCXNYGHNSR-UHFFFAOYSA-N
  • 1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine
  • 8-Bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-pu
  • Linagliptin Impurity A
  • 1H-Purine-2,6-dione, 8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]- (9CI)
  • 8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dione (ACI)
物化性质
实验特性
LogP 1.98240
PSA 87.60000
沸点 558.8±60.0 °C at 760 mmHg
闪点 291.8±32.9 °C
密度 1.55
计算特性
精确分子量 452.06000
氢键供体数量 0
氢键受体数量 5
可旋转化学键数量 3
重原子数量 29
复杂度 735
拓扑分子极性表面积 84.2
海关数据
海关编码 2933990090
海关数据

中国海关编码:

2933990090

概述:

2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素:

品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期

Summary:

2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

生产方法和用途
用途 利拉利汀中间体。
合成路线

合成路线:2 步

反应条件:
参考文献:
Selective inhibitors of fibroblast activation protein (FAP) with a xanthine scaffold
Jansen, Koen; et al, MedChemComm, 2014, 5(11), 1700-1707

合成路线:2 步

反应条件:
参考文献:
Synthesis and characterization of process-related impurities of antidiabetic drug linagliptin
Huang, Yiwen; et al, Molecules, 2016, 21(8), 1041/1-1041/10

合成路线:1 步

反应条件:
参考文献:
8-(3-(R)-Aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydropurine-2,6-dione (BI 1356), a Highly Potent, Selective, Long-Acting, and Orally Bioavailable DPP-4 Inhibitor for the Treatment of Type 2 Diabetes
Eckhardt, Matthias; et al, Journal of Medicinal Chemistry, 2007, 50(26), 6450-6453

合成路线:2 步

反应条件:
参考文献:
Identification, isolation, characterization, and UHPLC quantification of potential genotoxic impurities in linagliptin
Huang, Yiwen; et al, Journal of Separation Science, 2018, 41(21), 3985-3994

合成路线:2 步

反应条件:
参考文献:
Process Development and Optimization of Linagliptin Aided by the Design of Experiments (DoE)
Wang, Hailong; et al, Organic Process Research & Development, 2022, 26(12), 3254-3264
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