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Also known as: 3680-69-1, 4-chloropyrrolo[2,3-d]pyrimidine, 6-chloro-7-deazapurine, 4-chloro-1h-pyrrolo[2,3-d]pyrimidine, 4-chloropyrrolo(2,3-d)pyrimidine, 7h-pyrrolo(2,3-d)pyrimidine, 4-chloro-
Molecular Formula
C6H4ClN3
Molecular Weight
153.57  g/mol
InChI Key
BPTCCCTWWAUJRK-UHFFFAOYSA-N
FDA UNII
9VV5MK5RX3

CAS 3680-69-1
1 2D Structure

CAS 3680-69-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-chloro-7H-pyrrolo[2,3-d]pyrimidine
2.1.2 InChI
InChI=1S/C6H4ClN3/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H,8,9,10)
2.1.3 InChI Key
BPTCCCTWWAUJRK-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CNC2=C1C(=NC=N2)Cl
2.2 Other Identifiers
2.2.1 UNII
9VV5MK5RX3
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 3680-69-1

2. 4-chloropyrrolo[2,3-d]pyrimidine

3. 6-chloro-7-deazapurine

4. 4-chloro-1h-pyrrolo[2,3-d]pyrimidine

5. 4-chloropyrrolo(2,3-d)pyrimidine

6. 7h-pyrrolo(2,3-d)pyrimidine, 4-chloro-

7. Tofacitinib Impurity 06

8. Mfcd01686865

9. 9vv5mk5rx3

10. 1h-pyrrolo[2,3-d]pyrimidine, 4-chloro-

11. Mls002693495

12. Nsc-64952

13. 4-chloro-1h-pyrrolo(2,3-d)pyrimidine

14. 4-chloro-7h-pyrrolo(2,3-d)pyrimidine

15. 7h-pyrrolo[2,3-d]pyrimidine, 4-chloro-

16. Nsc 64952

17. Brn 0607871

18. Nsc64952

19. 6-chloro-7-deazapurin

20. 6-chloro-7-deaza Purine

21. Unii-9vv5mk5rx3

22. 4-chloro-3h-pyrrolo[2,3-d]pyrimidine

23. Nciopen2_000244

24. Schembl102201

25. 6-chloro-7-deazapurine, 97%

26. Chembl2133071

27. Dtxsid70190280

28. Am946

29. Hms3085b16

30. 4-chloro-pyrrolo[2,3-d]pyrimidine

31. Act01623

32. Albb-010107

33. Bcp01366

34. Cs-b0456

35. Zinc6119142

36. Bbl104430

37. Cl3424

38. Stk506211

39. 4-chloro-7hpyrrolo[2,3-d]pyrimidine

40. 4chloro-7h-pyrrolo[2,3-d]pyrimidine

41. Akos005070307

42. Akos015966378

43. 4-chloro-7h-pyrrolo[2,3-d]primidine

44. Ac-2838

45. Gs-6804

46. Pb12763

47. 4-chloro-1h-pyrrolo-[2,3-d]pyrimidine

48. 4-chloro-7h-pyrrolo[2,3-d] Pyrimidine

49. 4-chloro-7h-pyrrolo[2,3-d]-pyrimidine

50. 4-chloro-7h-pyrrolo[2,3-d]pyr-imidine

51. As-31013

52. Smr001559448

53. Sy003080

54. 4-chloro-7h-pyrrolo[2,3-d]pyrimidine #

55. Db-031261

56. A6334

57. Ft-0601986

58. En300-56508

59. 3z-0603

60. 680c691

61. Q-200553

62. F5608-0080

63. 4-chloro-7h-pyrrolo[2,3-d]pyrimidine;6-chloro-7-deazapurine

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 153.57 g/mol
Molecular Formula C6H4ClN3
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass153.0093748 g/mol
Monoisotopic Mass153.0093748 g/mol
Topological Polar Surface Area41.6 Ų
Heavy Atom Count10
Formal Charge0
Complexity130
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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