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

Details

Stereochemistry ACHIRAL
Molecular Formula C25H21FIN5O4
Molecular Weight 601.3682
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BENZAMIDE, N-CYCLOPROPYL-3-(5-((2-FLUORO-4-IODOPHENYL)AMINO)-3,4,6,7-TETRAHYDRO-6,8-DIMETHYL-2,4,7-TRIOXOPYRIDO(4,3-D)PYRIMIDIN-1(2H)-YL)-

SMILES

CN1C(=O)C(C)=C2N(C(=O)NC(=O)C2=C1NC3=CC=C(I)C=C3F)C4=CC(=CC=C4)C(=O)NC5CC5

InChI

InChIKey=QUPKQBWAYPTDRF-UHFFFAOYSA-N
InChI=1S/C25H21FIN5O4/c1-12-20-19(21(31(2)24(12)35)29-18-9-6-14(27)11-17(18)26)23(34)30-25(36)32(20)16-5-3-4-13(10-16)22(33)28-15-7-8-15/h3-6,9-11,15,29H,7-8H2,1-2H3,(H,28,33)(H,30,34,36)

HIDE SMILES / InChI

Molecular Formula C25H21FIN5O4
Molecular Weight 601.3682
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:40:00 GMT 2023
Edited
by admin
on Sat Dec 16 18:40:00 GMT 2023
Record UNII
ATQKMH1DYS
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BENZAMIDE, N-CYCLOPROPYL-3-(5-((2-FLUORO-4-IODOPHENYL)AMINO)-3,4,6,7-TETRAHYDRO-6,8-DIMETHYL-2,4,7-TRIOXOPYRIDO(4,3-D)PYRIMIDIN-1(2H)-YL)-
Systematic Name English
BI 3011441 [WHO-DD]
Common Name English
Code System Code Type Description
FDA UNII
ATQKMH1DYS
Created by admin on Sat Dec 16 18:40:01 GMT 2023 , Edited by admin on Sat Dec 16 18:40:01 GMT 2023
PRIMARY
PUBCHEM
71721622
Created by admin on Sat Dec 16 18:40:01 GMT 2023 , Edited by admin on Sat Dec 16 18:40:01 GMT 2023
PRIMARY
CAS
1456713-44-2
Created by admin on Sat Dec 16 18:40:01 GMT 2023 , Edited by admin on Sat Dec 16 18:40:01 GMT 2023
PRIMARY
Related Record Type Details
METABOLIC ENZYME -> INHIBITOR
INHIBITOR
IC50
METABOLIC ENZYME -> SUBSTRATE
TARGET -> INHIBITOR