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Details

Stereochemistry ABSOLUTE
Molecular Formula C32H31ClN6O3
Molecular Weight 583.08
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of PYROTINIB

SMILES

CCOC1=CC2=C(C=C1NC(=O)\C=C\[C@H]3CCCN3C)C(NC4=CC(Cl)=C(OCC5=CC=CC=N5)C=C4)=C(C=N2)C#N

InChI

InChIKey=SADXACCFNXBCFY-IYNHSRRRSA-N
InChI=1S/C32H31ClN6O3/c1-3-41-30-17-27-25(16-28(30)38-31(40)12-10-24-8-6-14-39(24)2)32(21(18-34)19-36-27)37-22-9-11-29(26(33)15-22)42-20-23-7-4-5-13-35-23/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40)/b12-10+/t24-/m1/s1

HIDE SMILES / InChI
Molecular Formula C32H31ClN6O3
Molecular Weight 583.08
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Unknown
139594
Patents

Patents

20120165352
2
Substance Class Chemical
Created
by admin
on Sat Dec 16 10:51:12 UTC 2023
Edited
by admin
on Sat Dec 16 10:51:12 UTC 2023
Record UNII
CJN36EQM0H
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
PYROTINIB
Common Name English
Pyrotinib [WHO-DD]
Common Name English
2-PROPENAMIDE, N-(4-((3-CHLORO-4-(2-PYRIDINYLMETHOXY)PHENYL)AMINO)-3-CYANO-7-ETHOXY-6-QUINOLINYL)-3-((2R)-1-METHYL-2-PYRROLIDINYL)-, (2E)-
Systematic Name English
SHR-1258
Code English
Classification Tree Code System Code
NCI_THESAURUS C129825
Created by admin on Sat Dec 16 10:51:12 UTC 2023 , Edited by admin on Sat Dec 16 10:51:12 UTC 2023
NCI_THESAURUS C1967
Created by admin on Sat Dec 16 10:51:12 UTC 2023 , Edited by admin on Sat Dec 16 10:51:12 UTC 2023
NCI_THESAURUS C1742
Created by admin on Sat Dec 16 10:51:12 UTC 2023 , Edited by admin on Sat Dec 16 10:51:12 UTC 2023
Code System Code Type Description
ChEMBL
CHEMBL3544956
Created by admin on Sat Dec 16 10:51:12 UTC 2023 , Edited by admin on Sat Dec 16 10:51:12 UTC 2023
PRIMARY
FDA UNII
CJN36EQM0H
Created by admin on Sat Dec 16 10:51:12 UTC 2023 , Edited by admin on Sat Dec 16 10:51:12 UTC 2023
PRIMARY
DRUG BANK
DB14993
Created by admin on Sat Dec 16 10:51:12 UTC 2023 , Edited by admin on Sat Dec 16 10:51:12 UTC 2023
PRIMARY
SMS_ID
100000181791
Created by admin on Sat Dec 16 10:51:12 UTC 2023 , Edited by admin on Sat Dec 16 10:51:12 UTC 2023
PRIMARY
EVMPD
SUB195599
Created by admin on Sat Dec 16 10:51:12 UTC 2023 , Edited by admin on Sat Dec 16 10:51:12 UTC 2023
PRIMARY
CAS
1269662-73-8
Created by admin on Sat Dec 16 10:51:12 UTC 2023 , Edited by admin on Sat Dec 16 10:51:12 UTC 2023
PRIMARY
NCI_THESAURUS
C111895
Created by admin on Sat Dec 16 10:51:12 UTC 2023 , Edited by admin on Sat Dec 16 10:51:12 UTC 2023
PRIMARY
PUBCHEM
51039030
Created by admin on Sat Dec 16 10:51:12 UTC 2023 , Edited by admin on Sat Dec 16 10:51:12 UTC 2023
PRIMARY
Related Record Type Details
RECEPTOR TYROSINE-PROTEIN KINASE ERBB-2 R896C MUTANT
TARGET -> INHIBITOR
IRREVERSIBLE INHIBITOR
IC50
Structure of PYROTINIB MALEATE
SALT/SOLVATE -> PARENT
RECEPTOR TYROSINE-PROTEIN KINASE ERBB-2 V777L MUTANT
TARGET -> INHIBITOR
± 3.64
IRREVERSIBLE INHIBITOR
IC50
EPIDERMAL GROWTH FACTOR RECEPTOR
TARGET -> INHIBITOR
IC50
RECEPTOR TYROSINE-PROTEIN KINASE ERBB-2 D769H MUTANT
TARGET -> INHIBITOR
IC50
RECEPTOR TYROSINE-PROTEIN KINASE ERBB-2 D769Y MUTANT
TARGET -> INHIBITOR
IRREVERSIBLE INHIBITOR
IC50
RECEPTOR TYROSINE-PROTEIN KINASE ERBB-2
TARGET -> INHIBITOR
IRREVERSIBLE INHIBITOR
IC50
Related Record Type Details
Structure of PYROTINIB
ACTIVE MOIETY
NIH
NCATS
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