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Details

Stereochemistry ABSOLUTE
Molecular Formula C19H24N6O3
Molecular Weight 384.4323
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (3R,4R)-4-AMINO-1-((4-((4-HYDROXY-3-METHOXYPHENYL)AMINO)PYRROLO(2,1-F)(1,2,4)TRIAZIN-5-YL)METHYL)-3-PIPERIDINOL

SMILES

COC1=CC(NC2=NC=NN3C=CC(CN4CC[C@@H](N)[C@H](O)C4)=C23)=CC=C1O

InChI

InChIKey=VNNZKEMSFTWFSE-GDBMZVCRSA-N
InChI=1S/C19H24N6O3/c1-28-17-8-13(2-3-15(17)26)23-19-18-12(4-7-25(18)22-11-21-19)9-24-6-5-14(20)16(27)10-24/h2-4,7-8,11,14,16,26-27H,5-6,9-10,20H2,1H3,(H,21,22,23)/t14-,16-/m1/s1

HIDE SMILES / InChI

Molecular Formula C19H24N6O3
Molecular Weight 384.4323
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 14:38:54 GMT 2023
Edited
by admin
on Sat Dec 16 14:38:54 GMT 2023
Record UNII
JT3P76NUA8
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(3R,4R)-4-AMINO-1-((4-((4-HYDROXY-3-METHOXYPHENYL)AMINO)PYRROLO(2,1-F)(1,2,4)TRIAZIN-5-YL)METHYL)-3-PIPERIDINOL
Systematic Name English
3-PIPERIDINOL, 4-AMINO-1-((4-((4-HYDROXY-3-METHOXYPHENYL)AMINO)PYRROLO(2,1-F)(1,2,4)TRIAZIN-5-YL)METHYL)-, (3R,4R)-
Systematic Name English
PHENYL HYDROXYLATED METABOLITE OF BMS-690514
Common Name English
(3R,4R)-4-AMINO-1-((4-((4-HYDROXY-3-METHOXYPHENYL)AMINO)PYRROLO(2,1-F)(1,2,4)TRIAZIN-5-YL)METHYL)PIPERIDIN-3-OL
Systematic Name English
BMS-690514 METABOLITE M2
Common Name English
Code System Code Type Description
FDA UNII
JT3P76NUA8
Created by admin on Sat Dec 16 14:38:55 GMT 2023 , Edited by admin on Sat Dec 16 14:38:55 GMT 2023
PRIMARY
CAS
859853-76-2
Created by admin on Sat Dec 16 14:38:55 GMT 2023 , Edited by admin on Sat Dec 16 14:38:55 GMT 2023
PRIMARY
PUBCHEM
66952774
Created by admin on Sat Dec 16 14:38:55 GMT 2023 , Edited by admin on Sat Dec 16 14:38:55 GMT 2023
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
IC50
TARGET -> INHIBITOR
BMS-690514 metabolite M2 showed HER2 inhibition similar to that of BMS-690514.
IC50
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PARENT -> METABOLITE
MAJOR
FECAL
PARENT -> METABOLITE
MINOR
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