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Details

Stereochemistry ABSOLUTE
Molecular Formula C17H19N5O2
Molecular Weight 325.3657
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2-((6-((3R)-3-AMINO-1-PIPERIDINYL)-3,4-DIHYDRO-2,4-DIOXO-1(2H)-PYRIMIDINYL)METHYL)BENZONITRILE

SMILES

c1ccc(Cn2c(cc(nc2=O)O)N3CCC[C@]([H])(C3)N)c(c1)C#N

InChI

InChIKey=KYXUNUKTHMZSLE-CQSZACIVSA-N
InChI=1S/C17H19N5O2/c18-9-12-4-1-2-5-13(12)10-22-16(8-15(23)20-17(22)24)21-7-3-6-14(19)11-21/h1-2,4-5,8,14H,3,6-7,10-11,19H2,(H,20,23,24)/t14-/m1/s1

HIDE SMILES / InChI

Molecular Formula C17H19N5O2
Molecular Weight 325.3657
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 09:12:22 UTC 2021
Edited
by admin
on Sat Jun 26 09:12:22 UTC 2021
Record UNII
625UXD6CJI
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-((6-((3R)-3-AMINO-1-PIPERIDINYL)-3,4-DIHYDRO-2,4-DIOXO-1(2H)-PYRIMIDINYL)METHYL)BENZONITRILE
Systematic Name English
N-DEMETHYLATED ALOGLIPTIN
Common Name English
BENZONITRILE, 2-((6-((3R)-3-AMINO-1-PIPERIDINYL)-3,4-DIHYDRO-2,4-DIOXO-1(2H)-PYRIMIDINYL)METHYL)-
Systematic Name English
ALOGLIPTIN METABOLITE M-I
Common Name English
Code System Code Type Description
CAS
865758-98-1
Created by admin on Sat Jun 26 09:12:23 UTC 2021 , Edited by admin on Sat Jun 26 09:12:23 UTC 2021
PRIMARY
FDA UNII
625UXD6CJI
Created by admin on Sat Jun 26 09:12:23 UTC 2021 , Edited by admin on Sat Jun 26 09:12:23 UTC 2021
PRIMARY
PUBCHEM
11278798
Created by admin on Sat Jun 26 09:12:23 UTC 2021 , Edited by admin on Sat Jun 26 09:12:23 UTC 2021
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
IC50
Related Record Type Details
PARENT -> METABOLITE ACTIVE
MINOR