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Also known as: Pf-06700841, Pf-06700841 free base, Brepocitinib [usan], 1883299-62-4, 3x8387q25n, Brepocitinib (usan)

Molecular Formula

C₁₈H₂₁F₂N₇O

Molecular Weight

389.4 g/mol

InChI Key

BUWBRTXGQRBBHG-MJBXVCDLSA-N

FDA UNII

3X8387Q25N

Brepocitinib is an orally available, selective inhibitor of non-receptor tyrosine-protein kinase TYK2 (tyrosine kinase 2) and tyrosine-protein kinase JAK1 (Janus kinase 1; JAK1) with potential immunomodulatory and anti-inflammatory activities. Upon oral administration, brepocitinib selectively binds to and inhibits the activation of TYK2 and JAK1, thereby disrupting TYK2 and JAK-1-dependent cytokine signaling. This may reduce inflammatory responses and prevent inflammation-induced damage caused by certain immunological diseases. TYK2 and JAK-1 are members of the Janus kinase family of non-receptor tyrosine kinases and are involved in signaling pathways affecting hematopoiesis, immunity and inflammation.

1 2D Structure

Brepocitinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C18H21F2N7O/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/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1

2.1.3 InChI Key

BUWBRTXGQRBBHG-MJBXVCDLSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

3X8387Q25N

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 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)-

2. Pf-06700841

2.3.2 Depositor-Supplied Synonyms

1. Pf-06700841

2. Pf-06700841 Free Base

3. Brepocitinib [usan]

4. 1883299-62-4

5. 3x8387q25n

6. Brepocitinib (usan)

7. [(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

8. [(1s)-2,2-difluorocyclopropyl][(1r,5s)-3-{2-[(1-methyl-1h-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

9. 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)-

10. G4j

11. Brepocitinib [inn]

12. Brepocitinib [who-dd]

13. Chembl4297477

14. Schembl17512502

15. Unii-3x8387q25n

16. Us9663526, Example 7

17. Gtpl10459

18. Bdbm329924

19. Bcp29931

20. Who 11169

21. Zinc526061580

22. Db15003

23. Compound 23 [pmid: 30113844]

24. Ncgc00510805-01

25. Pf06700841

26. D11537

27. (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

28. [(1s)-2,2-difluorocyclopropyl]-[(1r,5s)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

2.4 Create Date

2016-04-09

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₁F₂N₇O
Molecular Weight	389.4 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	389.17756464 g/mol
Monoisotopic Mass	389.17756464 g/mol
Topological Polar Surface Area	79.2 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	609
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	1