Alogliptin Impurity B

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CAS Number

1339955-49-5

Synonyms

Benzonitrile, 3-[[6-[ (3R) -3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1 (2H) -pyrimidinyl]methyl]

Molecular Formula

C18H21N5O2

Molecular Weight

339.39

API Name

Alogliptin

Chemical Information

(R)-3-((6-(3-Aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile

CAS Number	1339955-49-5
PubChem CID	117718739
IUPAC Name	3-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
Molecular Formula	C18H21N5O2
Molecular Weight	339.4
XLogP	0.6
Topological Polar Surface Area	93.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	25
Formal Charge	0
Complexity	622

SMILES

CN1C(=O)C=C(N(C1=O)CC2=CC(=CC=C2)C#N)N3CCC[C@H](C3)N

InChI

InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-7-3-6-15(20)12-22)23(18(21)25)11-14-5-2-4-13(8-14)10-19/h2,4-5,8-9,15H,3,6-7,11-12,20H2,1H3/t15-/m1/s1

InChIKey

CXAMCMGBUQENKL-OAHLLOKOSA-N

Chemical Structure

2D Structure

CAS: 1339955-49-5

CID: 117718739

Formula: C18H21N5O2

MW: 339.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	339.4
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	339.16952493
Monoisotopic Mass	339.16952493
Topological Polar Surface Area	93.7 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	622
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