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

Stereochemistry ACHIRAL
Molecular Formula C29H27ClN6O3
Molecular Weight 543.016
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of N-DESMETHYL NERATINIB

SMILES

CCOC1=C(NC(=O)\C=C\CNC)C=C2C(=C1)N=CC(C#N)=C2NC3=CC(Cl)=C(OCC4=NC=CC=C4)C=C3

InChI

InChIKey=PBRLDMHPDXNMBV-SOFGYWHQSA-N
InChI=1S/C29H27ClN6O3/c1-3-38-27-15-24-22(14-25(27)36-28(37)8-6-11-32-2)29(19(16-31)17-34-24)35-20-9-10-26(23(30)13-20)39-18-21-7-4-5-12-33-21/h4-10,12-15,17,32H,3,11,18H2,1-2H3,(H,34,35)(H,36,37)/b8-6+

HIDE SMILES / InChI

Molecular Formula C29H27ClN6O3
Molecular Weight 543.016
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 Tue Apr 01 21:41:25 GMT 2025
Edited
by admin
on Tue Apr 01 21:41:25 GMT 2025
Record UNII
757QYS9GL9
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-DESMETHYL HKI-272
Preferred Name English
N-DESMETHYL NERATINIB
Common Name English
NERATINIB METABOLITE M6
Common Name English
2-BUTENAMIDE, N-(4-((3-CHLORO-4-(2-PYRIDINYLMETHOXY)PHENYL)AMINO)-3-CYANO-7-ETHOXY-6-QUINOLINYL)-4-(METHYLAMINO)-, (2E)-
Systematic Name English
(E)-N-(4-(3-CHLORO-4-(2-PYRIDINYLMETHYLOXY)ANILINO)-3-CYANO-7-ETHOXY-6-QUINOLINYL)-4-(METHYLAMINO)-2-BUTENAMIDE
Systematic Name English
WAY-193575
Code English
Code System Code Type Description
FDA UNII
757QYS9GL9
Created by admin on Tue Apr 01 21:41:25 GMT 2025 , Edited by admin on Tue Apr 01 21:41:25 GMT 2025
PRIMARY
PUBCHEM
11961295
Created by admin on Tue Apr 01 21:41:25 GMT 2025 , Edited by admin on Tue Apr 01 21:41:25 GMT 2025
PRIMARY
CAS
915788-27-1
Created by admin on Tue Apr 01 21:41:25 GMT 2025 , Edited by admin on Tue Apr 01 21:41:25 GMT 2025
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
IRREVERSIBLE INHIBITOR
IC50
TARGET -> INHIBITOR
Autophosphorylation assay (reference: NERATINIB IC50 = 19 nM)
INHIBITOR
IC50
TARGET -> INHIBITOR
Autophosphorylation assay (reference: NERATINIB IC50 = 39 nM)
INHIBITOR
IC50
Related Record Type Details
PARENT -> METABOLITE ACTIVE