Also known as: Cc-930, 899805-25-5, Tanzisertib [usan], Cc 930, Chembl1950289, Jnk-930; jnki-1

Molecular Formula

C₂₁H₂₃F₃N₆O₂

Molecular Weight

448.4 g/mol

InChI Key

IBGLGMOPHJQDJB-MOKVOYLWSA-N

FDA UNII

M5O06306UO

Tanzisertib has been used in trials studying the treatment of Fibrosis, Discoid Lupus, Pulmonary Fibrosis, Interstitial Lung Disease, and Lung Diseases, Interstitial, among others.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol

2.1.2 InChI

InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12?,13-,14?/m0/s1

2.1.3 InChI Key

IBGLGMOPHJQDJB-MOKVOYLWSA-N

2.1.4 Canonical SMILES

C1CC(CCC1NC2=NC=C3C(=N2)N(C(=N3)NC4=C(C=C(C=C4F)F)F)C5CCOC5)O

2.1.5 Isomeric SMILES

C1COC[C@H]1N2C3=NC(=NC=C3N=C2NC4=C(C=C(C=C4F)F)F)NC5CCC(CC5)O

2.2 Other Identifiers

2.2.1 UNII

M5O06306UO

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (141c)tanzisertib

2. 4-(9-(tetrahydrofuran-3-yl)-8-(2,4,6-trifluorophenylamino)-9h-purin-2-ylamino)cyclohexanol

2.3.2 Depositor-Supplied Synonyms

1. Cc-930

2. 899805-25-5

3. Tanzisertib [usan]

4. Cc 930

5. Chembl1950289

6. Jnk-930; Jnki-1

7. Jnk 930

8. Jnk-930

9. Cc930

10. M5o06306uo

11. Tanzisertib (usan)

12. (1s,4r)-4-((9-((s)-tetrahydrofuran-3-yl)-8-((2,4,6-trifluorophenyl)amino)-9h-purin-2-yl)amino)cyclohexanol

13. Trans-4-((9-((3s)-tetrahydrofuran-3-yl)-8-((2,4,6-trifluorophenyl)amino)-9h-purin-2-yl)amino)cyclohexanol

14. Cyclohexanol, 4-((9-((3s)-tetrahydro-3-furanyl)-8-((2,4,6-trifluorophenyl)amino)-9h-purin-2-yl)amino)-, Trans-

15. Trans-4-({9-[(3s)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9h-purin-2-yl}amino)cyclohexanol

16. Tanzisertib [usan:inn]

17. Unii-m5o06306uo

18. 3tti

19. Cc-930(tanzisertib)

20. Tanzisertib [inn]

21. Gtpl9836

22. Schembl2133055

23. Schembl2133061

24. Schembl4760419

25. Schembl8082102

26. Chembl1950305

27. Schembl10179476

28. Schembl15589918

29. Dtxsid601025671

30. Dtxsid901026042

31. Bcp16541

32. Ex-a3115

33. Bdbm50364378

34. Cc-930cc-930

35. Nsc800943

36. Zb1592

37. Zinc100285204

38. Zinc102930548

39. Compound 1 [pmid: 22244937]

40. Cs-1544

41. Db11798

42. Nsc-800943

43. Ncgc00378972-01

44. Ac-33706

45. Hy-15495

46. Trans-4-((9-((3s)-tetrahydrofuran-3-yl)-8-((2,4,6-trifluorophenyl)amino)-9h-purin-2- Yl)amino)cyclohexanol

47. C77038

48. D10168

49. A900102

50. Q21547222

51. 4-[[9-[(3s)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol

52. (1s,4r)-4-((9-((s)-tetrahydrofuran-3-yl)-8-((2,4,6-trifluorophenyl)amino)-9h-purin-2-yl)amino)cyclohexan-1-ol

53. 1629774-47-5

54. 4-[[9-[(3s)-tetrahydro-3-furanyl]-8-[(2,4,6-trifluorophenyl)amino]-9h-purin-2-yl]amino]cyclohexanol

55. Kbi

56. Trans-4-((9-((s)-tetrahydrofuran-3-yl)-8-((2,4,6-trifluorophenyl)amino)-9h-purin-2-yl)amino)cyclohexanol

57. Trans-4-(9-((s)-tetrahydrofuran-3-yl)-8-(2,4,6-trifluorophenylamino)-9h-purin-2-ylamino)cyclohexanol

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₃F₃N₆O₂
Molecular Weight	448.4 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	448.18345848 g/mol
Monoisotopic Mass	448.18345848 g/mol
Topological Polar Surface Area	97.1 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	618
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Tanzisertib

Tanzisertib

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