Linagliptin S-Isomer Impurity

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CAS Number

668270-11-9

Synonyms

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

Molecular Formula

C25H28N8O2

Molecular Weight

472.54

API Name

Linagliptin

Chemical Information

Linagliptin, (S)-

CAS Number	668270-11-9
PubChem CID	25191889
IUPAC Name	8-[(3S)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
Molecular Formula	C25H28N8O2
Molecular Weight	472.5
XLogP	1.9
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	35
Formal Charge	0
Complexity	885

SMILES

CC#CCN1C2=C(N=C1N3CCC[C@@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C

InChI

InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m0/s1

InChIKey

LTXREWYXXSTFRX-KRWDZBQOSA-N

Chemical Structure

2D Structure

CAS: 668270-11-9

CID: 25191889

Formula: C25H28N8O2

MW: 472.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	472.5
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	472.23352217
Monoisotopic Mass	472.23352217
Topological Polar Surface Area	113 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	885
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Linagliptin S-Isomer Impurity

Chemical Information

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