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Details

Stereochemistry ABSOLUTE
Molecular Formula C15H18N6O
Molecular Weight 298.3436
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DESMETHYLTOFACITINIB

SMILES

C[C@]1([H])CCN(C[C@]1([H])Nc2c3cc[nH]c3ncn2)C(=O)CC#N

InChI

InChIKey=RINVSZVUBKMZHU-PWSUYJOCSA-N
InChI=1S/C15H18N6O/c1-10-4-7-21(13(22)2-5-16)8-12(10)20-15-11-3-6-17-14(11)18-9-19-15/h3,6,9-10,12H,2,4,7-8H2,1H3,(H2,17,18,19,20)/t10-,12+/m1/s1

HIDE SMILES / InChI

Molecular Formula C15H18N6O
Molecular Weight 298.3436
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 Jun 26 04:10:40 UTC 2021
Edited
by admin
on Sat Jun 26 04:10:40 UTC 2021
Record UNII
SXK0NN5WN7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DESMETHYLTOFACITINIB
Common Name English
1-PIPERIDINEPROPANENITRILE, 4-METHYL-.BETA.-OXO-3-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-, (3R,4R)-
Systematic Name English
TOFACITINIB METABOLITE M1
Common Name English
Code System Code Type Description
FDA UNII
SXK0NN5WN7
Created by admin on Sat Jun 26 04:10:40 UTC 2021 , Edited by admin on Sat Jun 26 04:10:40 UTC 2021
PRIMARY
PUBCHEM
92135749
Created by admin on Sat Jun 26 04:10:40 UTC 2021 , Edited by admin on Sat Jun 26 04:10:40 UTC 2021
PRIMARY
CAS
1527525-58-1
Created by admin on Sat Jun 26 04:10:40 UTC 2021 , Edited by admin on Sat Jun 26 04:10:40 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
PLASMA; URINE