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Details

Stereochemistry ACHIRAL
Molecular Formula C24H25ClFN5O4
Molecular Weight 501.9387
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 5-((4-((4-((3-CHLORO-4-FLUOROPHENYL)AMINO)-7-METHOXYQUINAZOLIN-6-YL)AMINO)-4-OXOBUT-2-EN-1-YL)AMINO)PENTANOIC ACID

SMILES

COc1cc2c(cc1N=C(/C(/[H])=C(\[H])/CNCCCCC(=O)O)O)c(ncn2)Nc3ccc(c(c3)Cl)F

InChI

InChIKey=IWOSIKJINZPNOU-SNAWJCMRSA-N
InChI=1S/C24H25ClFN5O4/c1-35-21-13-19-16(24(29-14-28-19)30-15-7-8-18(26)17(25)11-15)12-20(21)31-22(32)5-4-10-27-9-3-2-6-23(33)34/h4-5,7-8,11-14,27H,2-3,6,9-10H2,1H3,(H,31,32)(H,33,34)(H,28,29,30)/b5-4+

HIDE SMILES / InChI

Molecular Formula C24H25ClFN5O4
Molecular Weight 501.9387
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 10:47:34 UTC 2021
Edited
by admin
on Sat Jun 26 10:47:34 UTC 2021
Record UNII
86YI5K0E85
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
5-((4-((4-((3-CHLORO-4-FLUOROPHENYL)AMINO)-7-METHOXYQUINAZOLIN-6-YL)AMINO)-4-OXOBUT-2-EN-1-YL)AMINO)PENTANOIC ACID
Systematic Name English
(E)-5-((4-((4-((3-CHLORO-4-FLUOROPHENYL)AMINO)-7-METHOXYQUINAZOLIN-6-YL)AMINO)-4-OXOBUT-2-EN-1-YL)AMINO)PENTANOIC ACID
Systematic Name English
DACOMITINIB METABOLITE M10
Common Name English
Code System Code Type Description
FDA UNII
86YI5K0E85
Created by admin on Sat Jun 26 10:47:34 UTC 2021 , Edited by admin on Sat Jun 26 10:47:34 UTC 2021
PRIMARY
PUBCHEM
118796520
Created by admin on Sat Jun 26 10:47:34 UTC 2021 , Edited by admin on Sat Jun 26 10:47:34 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
MINOR
FECAL