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Details

Stereochemistry ABSOLUTE
Molecular Formula C16H20N6O
Molecular Weight 312.3702
Optical Activity ( - )
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TOFACITINIB, (3S,4S)-

SMILES

C[C@@]1([H])CCN(C[C@@]1([H])N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N

InChI

InChIKey=UJLAWZDWDVHWOW-WCQYABFASA-N
InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m0/s1

HIDE SMILES / InChI

Molecular Formula C16H20N6O
Molecular Weight 312.3702
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 Fri Jun 25 20:48:29 UTC 2021
Edited
by admin
on Fri Jun 25 20:48:29 UTC 2021
Record UNII
C3EP7ZZ9UQ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
TOFACITINIB, (3S,4S)-
Common Name English
3-((3S,4S)-4-METHYL-3-(METHYL(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)PIPERIDIN-1-YL)-3-OXOPROPANENITRILE
Systematic Name English
(3S,4S)-TOFACITINIB
Common Name English
(-)-TOFACITINIB
Common Name English
1-PIPERIDINEPROPANENITRILE, 4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-.BETA.-OXO-, (3S,4S)-
Systematic Name English
Code System Code Type Description
CAS
1092578-47-6
Created by admin on Fri Jun 25 20:48:29 UTC 2021 , Edited by admin on Fri Jun 25 20:48:29 UTC 2021
PRIMARY
FDA UNII
C3EP7ZZ9UQ
Created by admin on Fri Jun 25 20:48:29 UTC 2021 , Edited by admin on Fri Jun 25 20:48:29 UTC 2021
PRIMARY
PUBCHEM
20111936
Created by admin on Fri Jun 25 20:48:29 UTC 2021 , Edited by admin on Fri Jun 25 20:48:29 UTC 2021
PRIMARY
Related Record Type Details
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