Please Wait
Applying Filters...
Menu
Xls
2D Structure
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

2D Structure

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 Weight 561.6 g/mol
Molecular Formula C25H29F2N7O4S
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass561.19697993 g/mol
Monoisotopic Mass561.19697993 g/mol
Topological Polar Surface Area142 Ų
Heavy Atom Count39
Formal Charge0
Complexity815
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2