Brepocitinib tosylate

Synopsis, Chemistry

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Also known as: Brepocitinib tosylate [usan], C960dpp15o, Pf-06700841-15, Brepocitinib tosylate (usan), 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), 2140301-96-6

Molecular Formula

C₂₅H₂₉F₂N₇O₄S

Molecular Weight

561.6 g/mol

InChI Key

FAKGOYNHHHOTEN-VDTKTRGNSA-N

FDA UNII

C960DPP15O

1 2D Structure

Brepocitinib tosylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;4-methylbenzenesulfonic acid

2.1.2 InChI

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

2.1.3 InChI Key

FAKGOYNHHHOTEN-VDTKTRGNSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CN1C=C(C=N1)NC2=NC=CC(=N2)N3CC4CCC(C3)N4C(=O)C5CC5(F)F

2.1.5 Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CN1C=C(C=N1)NC2=NC=CC(=N2)N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CC5(F)F

2.2 Other Identifiers

2.2.1 UNII

C960DPP15O

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Brepocitinib Tosylate [usan]

2. C960dpp15o

3. Pf-06700841-15

4. Brepocitinib Tosylate (usan)

5. 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)

6. 2140301-96-6

7. Unii-c960dpp15o

8. Chembl4298160

9. Brepocitinib Tosylate [who-dd]

10. D11538

11. Pf-06700841 Tosylate Salt, >=98% (hplc)

12. ((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)

2.4 Create Date

2017-03-03

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₉F₂N₇O₄S
Molecular Weight	561.6 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Exact Mass	561.19697993 g/mol
Monoisotopic Mass	561.19697993 g/mol
Topological Polar Surface Area	142 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	815
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2