U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C18H22ClN5O3
Molecular Weight 391.852
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-(((3-CHLORO-4-METHOXYPHENYL)METHYL)AMINO)-2-((2S)-2-(HYDROXYMETHYL)-1-PYRROLIDINYL)-5-PYRIMIDINECARBOXAMIDE

SMILES

COC1=CC=C(CNC2=C(C=NC(=N2)N3CCC[C@H]3CO)C(N)=O)C=C1Cl

InChI

InChIKey=DOFKMUMGUZOQSB-LBPRGKRZSA-N
InChI=1S/C18H22ClN5O3/c1-27-15-5-4-11(7-14(15)19)8-21-17-13(16(20)26)9-22-18(23-17)24-6-2-3-12(24)10-25/h4-5,7,9,12,25H,2-3,6,8,10H2,1H3,(H2,20,26)(H,21,22,23)/t12-/m0/s1

HIDE SMILES / InChI

Molecular Formula C18H22ClN5O3
Molecular Weight 391.852
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 Dec 16 10:07:40 UTC 2023
Edited
by admin
on Sat Dec 16 10:07:40 UTC 2023
Record UNII
0GSC2KM5HE
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-(((3-CHLORO-4-METHOXYPHENYL)METHYL)AMINO)-2-((2S)-2-(HYDROXYMETHYL)-1-PYRROLIDINYL)-5-PYRIMIDINECARBOXAMIDE
Systematic Name English
AVANAFIL METABOLITE M7
Common Name English
5-PYRIMIDINECARBOXAMIDE, 4-(((3-CHLORO-4-METHOXYPHENYL)METHYL)AMINO)-2-((2S)-2-(HYDROXYMETHYL)-1-PYRROLIDINYL)-
Systematic Name English
Code System Code Type Description
CAS
372117-54-9
Created by admin on Sat Dec 16 10:07:40 UTC 2023 , Edited by admin on Sat Dec 16 10:07:40 UTC 2023
PRIMARY
FDA UNII
0GSC2KM5HE
Created by admin on Sat Dec 16 10:07:40 UTC 2023 , Edited by admin on Sat Dec 16 10:07:40 UTC 2023
PRIMARY
PUBCHEM
58863329
Created by admin on Sat Dec 16 10:07:40 UTC 2023 , Edited by admin on Sat Dec 16 10:07:40 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
PLASMA