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Chemistry

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Also known as: 1154028-82-6, Bay 85-3934, Molidustat (bay85-3934), Molidustat [inn], Molidustat [usan], Bay-85-3934

Molecular Formula

C₁₃H₁₄N₈O₂

Molecular Weight

314.30 g/mol

InChI Key

IJMBOKOTALXLKS-UHFFFAOYSA-N

FDA UNII

9JH486CZ13

Molidustat is under investigation in clinical trial NCT03350321 (A Study of Molidustat for Correction of Renal Anemia in Non-dialysis Subjects).

1 2D Structure

Molidustat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one

2.1.2 InChI

InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2

2.1.3 InChI Key

IJMBOKOTALXLKS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1COCCN1C2=NC=NC(=C2)N3C(=O)C(=CN3)N4C=CN=N4

2.2 Other Identifiers

2.2.1 UNII

9JH486CZ13

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(6-(morpholin-4-yl)pyrimidin-4-yl)-4-(1h-1,2,3-triazol-1-yl)-1,2-dihydro-3h-pyrazol-3-one

2. Bay 85-3934

2.3.2 Depositor-Supplied Synonyms

1. 1154028-82-6

2. Bay 85-3934

3. Molidustat (bay85-3934)

4. Molidustat [inn]

5. Molidustat [usan]

6. Bay-85-3934

7. Molidustat(bay 85-3934)

8. 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1h-pyrazol-3-one

9. Bay85-3934

10. 9jh486cz13

11. 2-[6-(4-morpholinyl)-4-pyrimidinyl]-4-(1h-1,2,3-triazol-1-yl)-1,2-dihydro-3h-pyrazol-3-one

12. 3h-pyrazol-3-one, 1,2-dihydro-2-[6-(4-morpholinyl)-4-pyrimidinyl]-4-(1h-1,2,3-triazol-1-yl)-

13. 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol

14. 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{h}-pyrazol-3-one

15. 2-(6-(morpholin-4-yl)pyrimidin-4-yl)-4-(1h-1,2,3-triazol-1-yl)-1,2-dihydro-3h-pyrazol-3-one

16. Unii-9jh486cz13

17. Molidustat(bay85-3934)

18. 3h-pyrazol-3-one, 1,2-dihydro-2-(6-(4-morpholinyl)-4-pyrimidinyl)-4-(1h-1,2,3-triazol-1-yl)-

19. Qeq

20. Molidustat [who-dd]

21. Gtpl8456

22. Schembl2569970

23. Schembl6114312

24. Chembl3646118

25. Dtxsid80151089

26. Ex-a562

27. Molidustat (bay 85-3934)

28. Bdbm118339

29. Bcp14477

30. Who 9655

31. Mfcd28411428

32. Akos026750584

33. Zinc167006010

34. Bay-853934

35. Ccg-267626

36. Sb17156

37. Ncgc00388364-04

38. Ac-35448

39. As-74456

40. Hy-12654

41. Db-092822

42. S8138

43. A14404

44. Bay 85-3934;bay-85-3934

45. Us8653111, 72

46. Q27087553

47. 1-(6-morpholinopyrimidin-4-yl)-4-(1h-1,2,3-triazol-1-yl)-1h-pyrazol-5-ol

48. 2-(6-morpholinopyrimidin-4-yl)-4-(1h-1,2,3-triazol-1-yl)-1h-pyrazol-3(2h)-one

49. Molidustat;bay 85-3934;bay-85-3934; Bay 853934; Bay-853934; Bay853934

50. 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1h-1,2,3-triazol-1-yl)-1,2-dihydro-3h-pyrazol-3-one

51. 2-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(1h-1,2,3-triazol-1-yl)-2,3-dihydro-1h-pyrazol-3-one

52. A1h

2.4 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₄N₈O₂
Molecular Weight	314.30 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	314.12397172 g/mol
Monoisotopic Mass	314.12397172 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	481
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