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Details

Stereochemistry ACHIRAL
Molecular Formula C27H36N6O5S
Molecular Weight 556.677
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of FEDRATINIB metabolite SAR318031

SMILES

CC1=CN=C(NC2=CC=C(OCCNCCCC(O)=O)C=C2)N=C1NC3=CC=CC(=C3)S(=O)(=O)NC(C)(C)C

InChI

InChIKey=XIICXQPMBQFABK-UHFFFAOYSA-N
InChI=1S/C27H36N6O5S/c1-19-18-29-26(31-20-10-12-22(13-11-20)38-16-15-28-14-6-9-24(34)35)32-25(19)30-21-7-5-8-23(17-21)39(36,37)33-27(2,3)4/h5,7-8,10-13,17-18,28,33H,6,9,14-16H2,1-4H3,(H,34,35)(H2,29,30,31,32)

HIDE SMILES / InChI

Approval Year

Name Type Language
FEDRATINIB metabolite SAR318031
Common Name English
SAR-318031
Code English
Butanoic acid, 4-[[2-[4-[[4-[[3-[[(1,1-dimethylethyl)amino]sulfonyl]phenyl]amino]-5-methyl-2-pyrimidinyl]amino]phenoxy]ethyl]amino]-
Systematic Name English
SAR318031
Code English
4-[[2-[4-[[4-[[3-[[(1,1-Dimethylethyl)amino]sulfonyl]phenyl]amino]-5-methyl-2-pyrimidinyl]amino]phenoxy]ethyl]amino]butanoic acid
Systematic Name English
Code System Code Type Description
CAS
1245645-74-2
Created by admin on Sat Dec 16 19:13:31 GMT 2023 , Edited by admin on Sat Dec 16 19:13:31 GMT 2023
PRIMARY
EPA CompTox
DTXSID00705149
Created by admin on Sat Dec 16 19:13:31 GMT 2023 , Edited by admin on Sat Dec 16 19:13:31 GMT 2023
PRIMARY
PUBCHEM
53486825
Created by admin on Sat Dec 16 19:13:31 GMT 2023 , Edited by admin on Sat Dec 16 19:13:31 GMT 2023
PRIMARY
FDA UNII
P2P62Q85QH
Created by admin on Sat Dec 16 19:13:31 GMT 2023 , Edited by admin on Sat Dec 16 19:13:31 GMT 2023
PRIMARY