Gefapixant

Synopsis, Chemistry

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Also known as: 1015787-98-0, Af-219, Mk-7264, Gefapixant [usan], Ro4926219, Rg-1646

Molecular Formula

C₁₄H₁₉N₅O₄S

Molecular Weight

353.40 g/mol

InChI Key

HLWURFKMDLAKOD-UHFFFAOYSA-N

FDA UNII

6K6L7E3F1L

Gefapixant is under investigation in clinical trial NCT02397460 (Effect of Gefapixant (AF-219/MK-7264) on Cough Reflex Sensitivity).

1 2D Structure

Gefapixant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylbenzenesulfonamide

2.1.2 InChI

InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)

2.1.3 InChI Key

HLWURFKMDLAKOD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)S(=O)(=O)N)OC

2.2 Other Identifiers

2.2.1 UNII

6K6L7E3F1L

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-((2,4-diamino-5-pyrimidinyl)oxy)-4-isopropyl-2-methoxybenzenesulfonamide

2. Af-219

3. Benzenesulfonamide, 5-((2,4-diamino-5-pyrimidinyl)oxy)-2-methoxy-4-(1-methylethyl)-

4. Mk-7264

2.3.2 Depositor-Supplied Synonyms

1. 1015787-98-0

2. Af-219

3. Mk-7264

4. Gefapixant [usan]

5. Ro4926219

6. Rg-1646

7. Ro-4926219

8. Benzenesulfonamide, 5-[(2,4-diamino-5-pyrimidinyl)oxy]-2-methoxy-4-(1-methylethyl)-

9. 6k6l7e3f1l

10. R-1646

11. Af219

12. Rg1646

13. Mk-7264;af-219

14. R1646

15. 5-[(2,4-diaminopyrimidin-5-yl)oxy]-2-methoxy-4-(propan-2-yl)benzene-1-sulfonamide

16. C14h19n5o4s

17. 5-((2,4-diaminopyrimidin-5-yl)oxy)-4-isopropyl-2-methoxybenzenesulfonamide

18. 5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylbenzenesulfonamide

19. 5-[(2,4-diamino-5-pyrimidinyl)oxy]-4-isopropyl-2-methoxybenzenesulfonamide

20. 5-((2,4-diaminopyrimidin-5-yl)oxy)-2-methoxy-4-(propan-2-yl)benzenesulfonamide

21. 5-[2,4-bis(azanyl)pyrimidin-5-yl]oxy-2-methoxy-4-propan-2-yl-benzenesulfonamide

22. Benzenesulfonamide, 5-((2,4-diamino-5-pyrimidinyl)oxy)-2-methoxy-4-(1-methylethyl)-

23. 5-((2,4-diamino-5-pyrimidinyl)oxy)-4-isopropyl-2-methoxybenzenesulfonamide

24. Gefapixant [inn]

25. Gefapixant (usan/inn)

26. Gefapixant [who-dd]

27. Unii-6k6l7e3f1l

28. Gtpl9540

29. Schembl1493905

30. Chembl3716057

31. Dtxsid401337212

32. Amy27911

33. Bcp26079

34. Ex-a2788

35. Gefapixant(af-219,mk-7264)

36. Bdbm50533006

37. Mfcd24539325

38. S6664

39. Akos037515637

40. Zinc116342482

41. Db15097

42. Af-219; Mk-7264

43. Ac-35643

44. As-78086

45. Bm170818

46. Sy282739

47. Hy-101588

48. Cs-0021727

49. Ro 4926219

50. J3.556.891c

51. D11349

52. A934898

53. 2-methoxy-4-isopropyl-5-(2,4-diamino-5-pyrimidinyloxy)benzenesulfonamide

54. 5-(2,4-diamino-pyrimidin-5-yloxy)-4-isopropyl-2-methoxy-benzenesulfonamide

55. Af9

2.4 Create Date

2008-04-21

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₉N₅O₄S
Molecular Weight	353.40 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	353.11577528 g/mol
Monoisotopic Mass	353.11577528 g/mol
Topological Polar Surface Area	165 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	512
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1