CAS 3680-69-1

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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

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 Formula	C₆H₄ClN₃
Molecular Weight	153.57 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	153.0093748 g/mol
Monoisotopic Mass	153.0093748 g/mol
Topological Polar Surface Area	41.6 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	130
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

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