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853029-57-91-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine

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Catalogue No.:	VE007277
CAS No.:	853029-57-9
Mol. Formula:	C20H17BrN6O2
Mol. Weight:	453.29 g/mol

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Additional information on CAS 853029-57-9

Parent drug

Linagliptin

IUPAC Name

8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dione

Pharmacopeial Synonyms

N/A

Synonyms

N/A

Smiles

O=C(N1CC2=NC(C)=C3C=CC=CC3=N2)N(C)C4=C(N(CC#CC)C(Br)=N4)C1=O

InChI

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

Shipping Condition

Ambient Temperature

Description

1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine, CAS 853029-57-9, is a defined synthetic xanthine-related process impurity with molecular formula C20H17BrN6O2 and molecular weight 453.29 g/mol. The structure combines a brominated xanthine core with a 4-methylquinazoline substituent and a propargyl-derived side chain, indicating formation during late-stage alkylation or heteroaryl coupling steps, or from incomplete resolution of closely related intermediates. Its low-level determination commonly relies on LC-MS/MS or high-resolution LC-MS, with chromatographic separation by reversed-phase HPLC and, where needed, impurity profiling by NMR and LC-UV. Regulatory assessment should consider structural alerts and ICH M7 context.