Linagliptin Impurity F

CAT: 1299-RM-L140706-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-L140706-01Size:10 mg

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CAS Number

2279114-31-5

Synonyms

N- (2-acetylphenyl) -2- (8-bromo-7- (but-2-yn-1-yl) -3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl) acetamide

Molecular Formula

C20H18BrN5O4

Molecular Weight

472.29

Target Alternative Name

Linagliptin

Product Name Synonym

N- (2-acetylphenyl) -2- (8-bromo-7- (but-2-yn-1-yl) -3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl) acetamide

Chemical Information

N-(2-Acetylphenyl)-2-(8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetamide (Linagliptin Impurity)

CAS Number	2279114-31-5
PubChem CID	91810721
IUPAC Name	N-(2-acetylphenyl)-2-(8-bromo-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl)acetamide
Molecular Formula	C20H18BrN5O4
Molecular Weight	472.3
XLogP	2.5
Topological Polar Surface Area	105
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	30
Formal Charge	0
Complexity	806

SMILES

CC#CCN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC(=O)NC3=CC=CC=C3C(=O)C)C

InChI

InChI=1S/C20H18BrN5O4/c1-4-5-10-25-16-17(23-19(25)21)24(3)20(30)26(18(16)29)11-15(28)22-14-9-7-6-8-13(14)12(2)27/h6-9H,10-11H2,1-3H3,(H,22,28)

InChIKey

RKFOIPYKBLOUTN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2279114-31-5

CID: 91810721

Formula: C20H18BrN5O4

MW: 472.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	472.3
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	471.05422
Monoisotopic Mass	471.05422
Topological Polar Surface Area	105 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	806
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-L140744-01	Linagliptin Impurity 64 (Linagliptin Diene Impurity)
RM-L140701-01	Linagliptin Impurity A
RM-L140720-01	Linagliptin Impurity T (Linagliptin Methyldimer)
RM-L140833-01	Linagliptin Impurity 157
RM-L140749-01	Linagliptin Impurity 69
RM-L140822-01	Linagliptin Impurity 146
RM-L140806-01	Linagliptin Impurity 130
RM-L140829-01	Linagliptin Impurity 153
RM-L140803-01	Linagliptin Impurity 127
RM-L140743-01	Linagliptin Impurity 63

Catalog	Name
TRC-L465905-250MG	Linagliptin Impurity
HY-Z4730-01	Linagliptin impurity 14
HY-Z4717-01	Linagliptin impurity 87
HY-I0496-01	Linagliptin impurity 34
IL184102-01	Linagliptin Impurity 18
TRC-D299960-100MG	Debutynyl Linagliptin Impurity
GTR19280924-01	Linagliptin impurity 1
GTR19280907-01	Linagliptin impurity 13
GTR19280840-01	Linagliptin impurity 12
GTR19280792-01	Linagliptin impurity 11