BREPOCITINIB TOSYLATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C18H21F2N7O.C7H8O3S
Molecular Weight	561.604
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC1=CC=C(C=C1)S(O)(=O)=O.CN2C=C(NC3=NC(=CC=N3)N4C[C@@H]5CC[C@H](C4)N5C(=O)[C@@H]6CC6(F)F)C=N2

InChI

InChIKey=FAKGOYNHHHOTEN-VDTKTRGNSA-N

InChI=1S/C18H21F2N7O.C7H8O3S/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24);2-5H,1H3,(H,8,9,10)/t12-,13+,14-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C7H8O3S
Molecular Weight	172.202
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C18H21F2N7O
Molecular Weight	389.4024
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 14:45:30 UTC 2023` Edited by `admin` on `Sat Dec 16 14:45:30 UTC 2023`
Record UNII	C960DPP15O
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

BREPOCITINIB TOSYLATE

Official Name

English

[(1S)-2,2-Difluorocyclopropyl](3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone, 4-methylbenzenesulfonate (1:1)

Systematic Name

English

PF-06700841 TOSYLATE

Code

English

Brepocitinib tosylate [WHO-DD]

Common Name

English

METHANONE, ((1S)-2,2-DIFLUOROCYCLOPROPYL)(3-(2-((1-METHYL-1H-PYRAZOL-4-YL)AMINO)-4-PYRIMIDINYL)-3,8-DIAZABICYCLO(3.2.1)OCT-8-YL)-, 4-METHYLBENZENESULFONATE (1:1)

Systematic Name

English

BREPOCITINIB TOSYLATE [USAN]

Common Name

English

Code System Code Type Description

USAN

FG-194