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Details

Stereochemistry ABSOLUTE
Molecular Formula C16H20N6O2
Molecular Weight 328.3696
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-(4-METHYL-3-(METHYL(6-OXO-6,7-DIHYDRO-5H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)PIPERIDIN-1-YL)-3-OXOPROPANENITRILE, (3R,4R)-

SMILES

C[C@]1([H])CCN(C[C@]1([H])N(C)c2c3CC(=Nc3ncn2)O)C(=O)CC#N

InChI

InChIKey=FIQMDRYZOUHVEZ-PWSUYJOCSA-N
InChI=1S/C16H20N6O2/c1-10-4-6-22(14(24)3-5-17)8-12(10)21(2)16-11-7-13(23)20-15(11)18-9-19-16/h9-10,12H,3-4,6-8H2,1-2H3,(H,18,19,20,23)/t10-,12+/m1/s1

HIDE SMILES / InChI

Molecular Formula C16H20N6O2
Molecular Weight 328.3696
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 Jun 26 13:32:37 UTC 2021
Edited
by admin
on Sat Jun 26 13:32:37 UTC 2021
Record UNII
X9750OU426
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-(4-METHYL-3-(METHYL(6-OXO-6,7-DIHYDRO-5H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)PIPERIDIN-1-YL)-3-OXOPROPANENITRILE, (3R,4R)-
Systematic Name English
3-((3R,4R)-4-METHYL-3-(METHYL(6-OXO-6,7- DIHYDRO-5H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)PIPERIDIN-1-YL)-3- OXOPROPANENITRILE
Systematic Name English
1-PIPERIDINEPROPANENITRILE, 3-((6,7-DIHYDRO-6-OXO-5H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)METHYLAMINO)-4-METHYL-.BETA.-OXO-
Systematic Name English
3-(4-METHYL-3-(METHYL(6-OXO-6,7-DIHYDRO-5H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)PIPERIDIN-1-YL)-3-OXOPROPANENITRILE
Systematic Name English
TOFACITINIB METABOLITE M9
Common Name English
Code System Code Type Description
CAS
1269823-96-2
Created by admin on Sat Jun 26 13:32:38 UTC 2021 , Edited by admin on Sat Jun 26 13:32:38 UTC 2021
PRIMARY
FDA UNII
X9750OU426
Created by admin on Sat Jun 26 13:32:38 UTC 2021 , Edited by admin on Sat Jun 26 13:32:38 UTC 2021
PRIMARY
PUBCHEM
67965296
Created by admin on Sat Jun 26 13:32:38 UTC 2021 , Edited by admin on Sat Jun 26 13:32:38 UTC 2021
PRIMARY
Related Record Type Details
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