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Details

Stereochemistry ABSOLUTE
Molecular Formula C16H20N6O
Molecular Weight 312.3696
Optical Activity ( + )
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

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

SMILES

C[C@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N

InChI

InChIKey=UJLAWZDWDVHWOW-AAEUAGOBSA-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 312.3696
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 18:37:58 GMT 2023
Edited
by admin
on Sat Dec 16 18:37:58 GMT 2023
Record UNII
B64WR5WNB7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
EPITOFACITINIB, (3R,4S)-
Common Name English
1-PIPERIDINEPROPANENITRILE, 4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-.BETA.-OXO-, (3R,4S)-
Systematic Name English
(3R,4S)-(+)-TOFACITINIB ISOMER
Common Name English
(3R,4S)-4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-.BETA.-OXO-1-PIPERIDINEPROPANENITRILE
Systematic Name English
Code System Code Type Description
CAS
1092578-46-5
Created by admin on Sat Dec 16 18:37:58 GMT 2023 , Edited by admin on Sat Dec 16 18:37:58 GMT 2023
PRIMARY
FDA UNII
B64WR5WNB7
Created by admin on Sat Dec 16 18:37:58 GMT 2023 , Edited by admin on Sat Dec 16 18:37:58 GMT 2023
PRIMARY
PUBCHEM
25180101
Created by admin on Sat Dec 16 18:37:58 GMT 2023 , Edited by admin on Sat Dec 16 18:37:58 GMT 2023
PRIMARY
EPA CompTox
DTXSID40648965
Created by admin on Sat Dec 16 18:37:58 GMT 2023 , Edited by admin on Sat Dec 16 18:37:58 GMT 2023
PRIMARY
Related Record Type Details
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