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    CAS 479633-63-1

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    CAS 479633-63-1
    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 Weight 307.76 g/mol
    Molecular Formula C13H10ClN3O2S
    XLogP33.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass307.0182254 g/mol
    Monoisotopic Mass307.0182254 g/mol
    Topological Polar Surface Area73.2 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity445
    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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