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

Details

Stereochemistry ACHIRAL
Molecular Formula C30H29ClN6O4
Molecular Weight 573.0431
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of NERATINIB PYRIDINE N-OXIDE

SMILES

CCOc1cc2c(cc1N=C(/C(/[H])=C(\[H])/CN(C)C)O)c(=Nc3ccc(c(c3)Cl)OCc4ccccn4=O)c(C#N)c[nH]2

InChI

InChIKey=CDFDEPYFRKSPTL-VQHVLOKHSA-N
InChI=1S/C30H29ClN6O4/c1-4-40-28-16-25-23(15-26(28)35-29(38)9-7-12-36(2)3)30(20(17-32)18-33-25)34-21-10-11-27(24(31)14-21)41-19-22-8-5-6-13-37(22)39/h5-11,13-16,18H,4,12,19H2,1-3H3,(H,33,34)(H,35,38)/b9-7+

HIDE SMILES / InChI

Molecular Formula C30H29ClN6O4
Molecular Weight 573.0431
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 15:08:56 UTC 2021
Edited
by admin
on Sat Jun 26 15:08:56 UTC 2021
Record UNII
PO13R2U9YB
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NERATINIB PYRIDINE N-OXIDE
Common Name English
HKI-272 PYRIDINE N-OXIDE
Code English
WYE-121529
Code English
NERATINIB METABOLITE M3
Common Name English
2-BUTENAMIDE, N-(4-((3-CHLORO-4-((1-OXIDO-2-PYRIDINYL)METHOXY)PHENYL)AMINO)-3-CYANO-7-ETHOXY-6-QUINOLINYL)-4-(DIMETHYLAMINO)-, (2E)-
Systematic Name English
Code System Code Type Description
FDA UNII
PO13R2U9YB
Created by admin on Sat Jun 26 15:08:56 UTC 2021 , Edited by admin on Sat Jun 26 15:08:56 UTC 2021
PRIMARY
CAS
1376619-94-1
Created by admin on Sat Jun 26 15:08:56 UTC 2021 , Edited by admin on Sat Jun 26 15:08:56 UTC 2021
PRIMARY
PUBCHEM
131634109
Created by admin on Sat Jun 26 15:08:56 UTC 2021 , Edited by admin on Sat Jun 26 15:08:56 UTC 2021
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
Reference: NERATINIB IC50 = 2.7 nM
INHIBITOR
IC50
TARGET -> INHIBITOR
Reference: NERATINIB IN50 = 17 nM
INHIBITOR
IC50
TARGET -> INHIBITOR
NERATINIB was not evaluated.
INHIBITOR
IC50
Related Record Type Details
PARENT -> METABOLITE ACTIVE
PARENT -> METABOLITE LESS ACTIVE