Alogliptin Impurity H

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CAS Number

2749281-73-8

Synonyms

(R) -N- (1- (3- (2-cyanobenzyl) -1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl) piperidin-3-yl) benzamide; Alogliptin Related Compound 20; Alogliptin Benzoylamino Impurity; N-[ (3R) -1-[3-[ (2-cyanophenyl) methyl]-1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-4-pyrimidinyl]-3-piperidinyl]-Benzamide; Alogliptin Benzoylamino Impurity

Molecular Formula

C25H25N5O3

Molecular Weight

443.51

API Name

Alogliptin

Chemical Information

Alogliptin Impurity 12

CAS Number	2749281-73-8
PubChem CID	134786207
IUPAC Name	N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]benzamide
Molecular Formula	C25H25N5O3
Molecular Weight	443.5
XLogP	2.5
Topological Polar Surface Area	96.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	33
Formal Charge	0
Complexity	840

SMILES

CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C25H25N5O3/c1-28-23(31)14-22(30(25(28)33)16-20-11-6-5-10-19(20)15-26)29-13-7-12-21(17-29)27-24(32)18-8-3-2-4-9-18/h2-6,8-11,14,21H,7,12-13,16-17H2,1H3,(H,27,32)/t21-/m1/s1

InChIKey

YJMNTJGSDFBRQM-OAQYLSRUSA-N

Chemical Structure

2D Structure

CAS: 2749281-73-8

CID: 134786207

Formula: C25H25N5O3

MW: 443.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	443.5
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	443.19573968
Monoisotopic Mass	443.19573968
Topological Polar Surface Area	96.8 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	840
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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Alogliptin Impurity H

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