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Chemistry

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Also known as: 479633-63-1, 4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine, 4-chloro-7-(4-methylbenzenesulfonyl)-7h-pyrrolo[2,3-d]pyrimidine, 7h-pyrrolo[2,3-d]pyrimidine, 4-chloro-7-[(4-methylphenyl)sulfonyl]-, Tofacitinib impurity 09, Mfcd09907939

Molecular Formula

C₁₃H₁₀ClN₃O₂S

Molecular Weight

307.76 g/mol

InChI Key

BTOJSYRZQZOMOK-UHFFFAOYSA-N

1 2D Structure

CAS 479633-63-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

2.1.2 InChI

InChI=1S/C13H10ClN3O2S/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17/h2-8H,1H3

2.1.3 InChI Key

BTOJSYRZQZOMOK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2N=CN=C3Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 479633-63-1

2. 4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

3. 4-chloro-7-(4-methylbenzenesulfonyl)-7h-pyrrolo[2,3-d]pyrimidine

4. 7h-pyrrolo[2,3-d]pyrimidine, 4-chloro-7-[(4-methylphenyl)sulfonyl]-

5. Tofacitinib Impurity 09

6. Mfcd09907939

7. 4-chloro-7-[(4-methylphenyl)sulfonyl]-7h-pyrrolo[2,3-d]pyrimidine

8. 4-chloro-7-[(4-methylbenzene)sulfonyl]-7h-pyrrolo[2,3-d]pyrimidine

9. Oxalylbromide

10. Tofacitinib Impurity R

11. 4-chloro-7-(p-tolylsulfonyl)pyrrolo[2,3-d]pyrimidine

12. Schembl1356181

13. Dtxsid00657957

14. 4-chloro-7-(toluene-4-sulfonyl)-7h-pyrrolo[2,3-d]pyrimidine

15. Bcp10944

16. Cs-b0636

17. 7h-pyrrolo[2,3-d]pyrimidine,4-chloro-7-[(4-methylphenyl)sulfonyl]-

18. Ab3582

19. Zinc36377905

20. Akos015850477

21. Ccg-277881

22. Ne-0001

23. Pb32814

24. Ac-27053

25. Sy024673

26. Db-070899

27. Am20040542

28. Ft-0647139

29. Chloro-7-tosyl-7h-pyrrolo[2,3-d]pyrimidine

30. 4-chloro-7-[(4-methylphenyl)sulfonyl]-

31. 4-chloro-7-tosyl-7h-pyrrolo[2,3-d]pyrimidine?

32. A827409

33. W-202839

34. 4-chloro-7-(toluene-4-sulfonyl)-7h-pyrrolo[2,3-d]

35. 4-chloro-7-tosyl-7h-pyrrolo[2,3-d]pyrimidine, Aldrichcpr

36. 4-chloro-7-(p-toluenesulfonyl)-7h-pyrrolo[2,3-d]pyrimidine

37. 4-chloranyl-7-(4-methylphenyl)sulfonyl-pyrrolo[2,3-d]pyrimidine

38. 4-chloro-7-(4-methyl-benzenesulfonyl)-7h-pyrrolo[2,3-d]pyrimidine

39. 4-chloro-7-(4-methylbenzenesulphonyl)-7h-pyrrolo[2,3-d]pyrimidine

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

41. 4-chloro-7-(4-methylbenzene-1-sulfonyl)-7h-pyrrolo[2,3-d]pyrimidine

2.3 Create Date

2009-10-14

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₀ClN₃O₂S
Molecular Weight	307.76 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	307.0182254 g/mol
Monoisotopic Mass	307.0182254 g/mol
Topological Polar Surface Area	73.2 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	445
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