Oclacitinib Maleate

Synopsis, Chemistry

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Also known as: 1208319-27-0, Oclacitinib (maleate), 1640292-55-2, Apoquel, Oclacitinib maleate [usan], Oclacitinib maleate(pf-03394197)

Molecular Formula

C₁₉H₂₇N₅O₆S

Molecular Weight

453.5 g/mol

InChI Key

VQIGDTLRBSNOBV-BTJKTKAUSA-N

FDA UNII

VON733L42A

1 2D Structure

Oclacitinib Maleate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-but-2-enedioic acid;N-methyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide

2.1.2 InChI

InChI=1S/C15H23N5O2S.C4H4O4/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15;5-3(6)1-2-4(7)8/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1-

2.1.3 InChI Key

VQIGDTLRBSNOBV-BTJKTKAUSA-N

2.1.4 Canonical SMILES

CNS(=O)(=O)CC1CCC(CC1)N(C)C2=NC=NC3=C2C=CN3.C(=CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CNS(=O)(=O)CC1CCC(CC1)N(C)C2=NC=NC3=C2C=CN3.C(=C\C(=O)O)\C(=O)O

2.2 Other Identifiers

2.2.1 UNII

VON733L42A

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Apoquel

2. Oclacitinib

2.3.2 Depositor-Supplied Synonyms

1. 1208319-27-0

2. Oclacitinib (maleate)

3. 1640292-55-2

4. Apoquel

5. Oclacitinib Maleate [usan]

6. Oclacitinib Maleate(pf-03394197)

7. Pf-03394197-11

8. Von733l42a

9. Oclacitinib Maleate (usan)

10. (z)-but-2-enedioic Acid;n-methyl-1-[4-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide

11. N-methyl(trans-4-(methyl-7h-pyrrolo(2,3-d)pyrimidin-4-ylamino)cyclohexyl) Methanesulfonamide (2z)-2-butenedioate

12. Unii-von733l42a

13. Oclacitinib(maleate)

14. Pf-03394197 Maleate

15. Schembl260868

16. Chembl2105739

17. Oclacitinib Maleate [mi]

18. Schembl19205843

19. Amy19492

20. Ex-a3658

21. Hy-13577a

22. S8195

23. Ccg-269269

24. Cs-7611

25. Ac-32980

26. Bs-44681

27. D10142

28. D84061

29. Oclacitinib Maleate (ema Epar: Veterinary)

30. Pf 03394197-11

31. Q27291934

32. Cyclohexanemethanesulfonamide, N-methyl-4-(methyl-7h-pyrrolo(2,3-d)pyrimidin-4- Ylamino)-, Trans-, (2z)-2-butenedioate (1:?)

33. N-methyl-1-((1r,4r)-4-(methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)methanesulfonamide Maleate

34. N-methyl-1-(trans-4-(methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)methanesulfonamide Maleate(1:x)

2.4 Create Date

2010-03-08

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₇N₅O₆S
Molecular Weight	453.5 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	7
Exact Mass	453.16820477 g/mol
Monoisotopic Mass	453.16820477 g/mol
Topological Polar Surface Area	174 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	606
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2