2-CHLORO-TOFACITINIB

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C16H19ClN6O
Molecular Weight	346.815
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 2-CHLORO-TOFACITINIB

Structure Search

SMILES

C[C@@H]1CCN(C[C@@H]1N(C)C2=C3C=CNC3=NC(Cl)=N2)C(=O)CC#N

InChI

InChIKey=PBBKAMYFZVSJCI-PWSUYJOCSA-N

InChI=1S/C16H19ClN6O/c1-10-5-8-23(13(24)3-6-18)9-12(10)22(2)15-11-4-7-19-14(11)20-16(17)21-15/h4,7,10,12H,3,5,8-9H2,1-2H3,(H,19,20,21)/t10-,12+/m1/s1

HIDE SMILES / InChI

Approval Year

Name

Type

Language

2-CHLORO-TOFACITINIB

Common Name

English

(3R,4R)-3-((2-CHLORO-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)METHYLAMINO)-4-METHYL-.BETA.-OXO-1-PIPERIDINEPROPANENITRILE

Common Name

English

1-PIPERIDINEPROPANENITRILE, 3-((2-CHLORO-7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)METHYLAMINO)-4-METHYL-.BETA.-OXO-, (3R,4R)-

Common Name

English

Code System Code Type Description

EPA CompTox

DTXSID101109682

Created by admin on Sat Dec 16 19:11:53 GMT 2023 , Edited by admin on Sat Dec 16 19:11:53 GMT 2023

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FDA UNII

8J9ZSS3KKQ

Created by admin on Sat Dec 16 19:11:53 GMT 2023 , Edited by admin on Sat Dec 16 19:11:53 GMT 2023

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PUBCHEM

78358283

Created by admin on Sat Dec 16 19:11:53 GMT 2023 , Edited by admin on Sat Dec 16 19:11:53 GMT 2023

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CAS

1616761-00-2

Created by admin on Sat Dec 16 19:11:53 GMT 2023 , Edited by admin on Sat Dec 16 19:11:53 GMT 2023

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SMS_ID

300000044000

Created by admin on Sat Dec 16 19:11:53 GMT 2023 , Edited by admin on Sat Dec 16 19:11:53 GMT 2023

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SUBSTANCE RECORD


					8J9ZSS3KKQ

2-CHLORO-TOFACITINIB