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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

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