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Details

Stereochemistry ABSOLUTE
Molecular Formula C20H29N5O3
Molecular Weight 387.476
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BUTYL 3-((3R,4R)-4-METHYL-3-(METHYL(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)PIPERIDIN-1-YL)-3-OXOPROPANOATE

SMILES

CCCCOC(=O)CC(=O)N1CC[C@@H](C)[C@H](C1)N(C)C2=C3C=CNC3=NC=N2

InChI

InChIKey=IQFJFTIXSPNYQX-ZBFHGGJFSA-N
InChI=1S/C20H29N5O3/c1-4-5-10-28-18(27)11-17(26)25-9-7-14(2)16(12-25)24(3)20-15-6-8-21-19(15)22-13-23-20/h6,8,13-14,16H,4-5,7,9-12H2,1-3H3,(H,21,22,23)/t14-,16+/m1/s1

HIDE SMILES / InChI

Molecular Formula C20H29N5O3
Molecular Weight 387.476
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 19:11:52 GMT 2023
Edited
by admin
on Sat Dec 16 19:11:52 GMT 2023
Record UNII
EXA92262Y4
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BUTYL 3-((3R,4R)-4-METHYL-3-(METHYL(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)AMINO)PIPERIDIN-1-YL)-3-OXOPROPANOATE
Common Name English
TOFACITINIB N-BUTYL 3-OXOPROPANOATE
Common Name English
1-PIPERIDINEPROPANOIC ACID, 4-METHYL-3-(METHYL-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YLAMINO)-.BETA.-OXO-, BUTYL ESTER, (3R,4R)-
Common Name English
Code System Code Type Description
PUBCHEM
137346683
Created by admin on Sat Dec 16 19:11:52 GMT 2023 , Edited by admin on Sat Dec 16 19:11:52 GMT 2023
PRIMARY
FDA UNII
EXA92262Y4
Created by admin on Sat Dec 16 19:11:52 GMT 2023 , Edited by admin on Sat Dec 16 19:11:52 GMT 2023
PRIMARY
CAS
2227199-31-5
Created by admin on Sat Dec 16 19:11:52 GMT 2023 , Edited by admin on Sat Dec 16 19:11:52 GMT 2023
PRIMARY
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