(S)-Linagliptin tert-Butyl Ester - CAS 668273-74-3

Catalog:	BB063834
Product Name:	(S)-Linagliptin tert-Butyl Ester
CAS:	668273-74-3
Synonyms:	[(3S)-1-[7-(2-Butynyl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-2,6-dioxo-1H-purin-8-yl]-3-piperidinyl]carbamic Acid 1,1-Dimethylethyl Ester

Technical Data

IUPAC Name:	tert-butyl N-[(3S)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
Description:	(S)-Linagliptin tert-Butyl Ester is an impurity of Linagliptin. Linagliptin is an inhibitor of dipeptidyl peptidase-4 (DPP-4) that is a medication used to treat type 2 diabetes in conjunction with exercise and diet.
Molecular Weight:	572.66
Molecular Formula:	C30H36N8O4
Canonical SMILES:	CC#CCN1C2=C(N=C1N3CCCC(C3)NC(=O)OC(C)(C)C)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
InChI:	InChI=1S/C30H36N8O4/c1-7-8-16-37-24-25(34-27(37)36-15-11-12-20(17-36)32-28(40)42-30(3,4)5)35(6)29(41)38(26(24)39)18-23-31-19(2)21-13-9-10-14-22(21)33-23/h9-10,13-14,20H,11-12,15-18H2,1-6H3,(H,32,40)/t20-/m0/s1
InChI Key:	PQEIZFATTRGTNW-FQEVSTJZSA-N
Solubility:	Soluble in Chloroform, DMSO and Methanol
Appearance:	Yellow Solid
Storage:	Store at -20°C
References:	Prabavathy, N. et al. Int. J. Pharm. Bio. Sci., 2, 438 (2011); Deacon, C.F. Diab. Obes. Metab., 13, 7 (2011).

Complexity:	1100
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	572.28595166
Formal Charge:	0
Heavy Atom Count:	42
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	572.28595166
Rotatable Bond Count:	7
Topological Polar Surface Area:	126Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6