CAS 540737-29-9

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2 End Use APIs
57 Related Intermediates

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Also known as: 540737-29-9, Tasocitinib citrate, Xeljanz, Cp-690550 citrate, Tofacitinib (citrate), Tofacitinib (cp-690550) citrate

Molecular Formula

C₂₂H₂₈N₆O₈

Molecular Weight

504.5 g/mol

InChI Key

SYIKUFDOYJFGBQ-YLAFAASESA-N

FDA UNII

O1FF4DIV0D

1 2D Structure

CAS 540737-29-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

2.1.2 InChI

InChI=1S/C16H20N6O.C6H8O7/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1

2.1.3 InChI Key

SYIKUFDOYJFGBQ-YLAFAASESA-N

2.1.4 Canonical SMILES

CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

O1FF4DIV0D

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cp 690,550

2. Cp 690550

3. Cp-690,550

4. Cp-690550

5. Cp690550

6. Tasocitinib

7. Tofacitinib

8. Xeljanz

2.3.2 Depositor-Supplied Synonyms

1. 540737-29-9

2. Tasocitinib Citrate

3. Xeljanz

4. Cp-690550 Citrate

5. Tofacitinib (citrate)

6. Tofacitinib (cp-690550) Citrate

7. Xeljanz Xr

8. Tofacitinib Citrate [usan]

9. Cp-690,550-10

10. Tasocitinib Monocitrate

11. 540737-29-9 (citrate)

12. Cp-690550-10

13. Cp 690550 Citrate

14. O1ff4div0d

15. 3-((3r,4r)-4-methyl-3-(methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile 2-hydroxypropane-1,2,3-tricarboxylate

16. Chebi:71197

17. 1-piperidinepropanenitrile, 4-methyl-3-(methyl-7h-pyrrolo(2,3-d)pyrimidin-4-ylamino)- Beta-oxo-, (3r,4r)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

18. 2-hydroxypropane-1,2,3-tricarboxylic Acid; 3-[(3r,4r)-4-methyl-3-[methyl({7h-pyrrolo[2,3-d]pyrimidin-4-yl})amino]piperidin-1-yl]-3-oxopropanenitrile

19. 2-hydroxypropane-1,2,3-tricarboxylic Acid;3-[(3r,4r)-4-methyl-3-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

20. Unii-o1ff4div0d

21. Mfcd11616529

22. 3-{(3r,4r)-4-methyl-3-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile 2-hydroxypropane-1,2,3-tricarboxylate

23. 3-{(3r,4r)-4-methyl-3-[methyl-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]-piperidin-1-yl}-3-oxo-propionitrile Citrate Salt

24. 3-{(3r,4r)-4-methyl-3-[methyl-(7h-pyrrolo[2,3-d]pyrimidin-4-yl}-amino]-piperidin-1-yl)-3-oxo-propionitrile Citrate Salt

25. Xeljanz (tn)

26. Tofacitinib Monocitrate

27. Tasocitinib Citric Acid Salt

28. Cep-18770(delanzomib)

29. Mls006010058

30. Schembl1374185

31. Chembl2103743

32. Tofacitinib Citrate (jan/usan)

33. Amy4175

34. Dtxsid80202404

35. Ex-a204

36. Tofacitinib Citrate [jan]

37. C16h20n6o.c6h8o7

38. Tofacitinib Monocitrate [mi]

39. Hy-40354a

40. S5001

41. Tofacitinib Citrate [who-dd]

42. Akos022178222

43. Cp-690550 - Tofacitinib Citrate

44. Tofacitinib Citrate, >=98% (hplc)

45. Ccg-269730

46. Cs-0928

47. Tofacitinib Citrate [orange Book]

48. Ac-25004

49. As-19392

50. Bt163661

51. Smr004701220

52. Cp-690550 Citrate (tofacitinib Citrate)

53. Tofacitinib Citrate (cp-690550 Citrate)

54. Cp 690550-10

55. D09783

56. Q27139435

57. (3r,4r)-4-methyl-3-(methyl-7h-pyrro Lo[2,3-d]pyrimidin-4-ylamino)-beta-oxo-1-piperidinepro Panenitrile Citrate

58. (3r,4r)-4-methyl-3-(methyl-7h-pyrrolo[2,3-d]pyrimidin-4-ylamino)-?-oxo-1-piperidinepropanenitrile Citrate

59. (3r,4r)-4-methyl-3-(methyl-7h-pyrrolo[2,3-d]pyrimidin-4-ylamino)-beta-oxo-1-piperidine Propanenitrile 2-hydroxy-1,2,3-propanetricarboxylate

60. (3r,4r)-4-methyl-3-(methyl-7h-pyrrolo[2,3-d]pyrimidin-4-ylamino)-ss-oxo-1-piperidinepropanenitrile Citrate Salt

61. 1-piperidinepropanenitrile, 4-methyl-3-(methyl-7h-pyrrolo(2,3-d)pyrimidin-4-ylamino)-.beta.-oxo-, (3r,4r)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

62. 1-piperidinepropanenitrile,4-methyl-3-(methyl-7h-pyrrolo[2,3-d]pyrimidin-4-ylamino)-beta-oxo-,(3r,4r)-,2-hydroxy-1,2,3-propanetricarboxylate(1:1)

63. 3-((3r,4r)-4-methyl-3-(methyl(7h-pyrrolo(2,3-d)pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxo-propanenitrile2-hydroxypropane-1,2,3-tricarboxylate (1:1)

64. 3-((3r,4r)-4-methyl-3-(methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile Mono Citrate Salt

65. 3-{(3r,4r)-4-methyl-3-[methyl-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-amino]-piperidin-1-yl}-3-oxo-propionitrile Mono Citrate Salt

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₈N₆O₈
Molecular Weight	504.5 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Exact Mass	504.19686187 g/mol
Monoisotopic Mass	504.19686187 g/mol
Topological Polar Surface Area	221 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	716
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Drug and Medication Information

4.1 Drug Information

1 of 2
Drug Name	XELJANZ XR
Active Ingredient	TOFACITINIB CITRATE
Company	PFIZER INC (Application Number: N208246. Patents: 6956041, 6965027, 7091208, 7265221, 7301023, RE41783)

2 of 2
Drug Name	XELJANZ
Active Ingredient	TOFACITINIB CITRATE
Company	PF PRISM CV (Application Number: N203214. Patents: 6956041, 6965027, 7091208, 7265221, 7301023, RE41783)