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    CAS 1201187-44-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1201187-44-1, Tert-butyl n-[5-(4-methylbenzenesulfonyl)-5h-pyrrolo[2,3-b]pyrazin-2-yl]carbamate, 2-(boc-amino)-5-tosyl-5h-pyrrolo[2,3-b]pyrazine, Tert-butyl n-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate, Carbamic acid, n-[5-[(4-methylphenyl)sulfonyl]-5h-pyrrolo[2,3-b]pyrazin-2-yl]-, 1,1-dimethylethyl ester, Schembl1536091
    Molecular Formula
    C18H20N4O4S
    Molecular Weight
    388.4  g/mol
    InChI Key
    NTMJGYRFMXFNIC-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
    2.1.2 InChI
    InChI=1S/C18H20N4O4S/c1-12-5-7-13(8-6-12)27(24,25)22-10-9-14-16(22)19-11-15(20-14)21-17(23)26-18(2,3)4/h5-11H,1-4H3,(H,20,21,23)
    2.1.3 InChI Key
    NTMJGYRFMXFNIC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=NC(=CN=C32)NC(=O)OC(C)(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1201187-44-1

    2. Tert-butyl N-[5-(4-methylbenzenesulfonyl)-5h-pyrrolo[2,3-b]pyrazin-2-yl]carbamate

    3. 2-(boc-amino)-5-tosyl-5h-pyrrolo[2,3-b]pyrazine

    4. Tert-butyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate

    5. Carbamic Acid, N-[5-[(4-methylphenyl)sulfonyl]-5h-pyrrolo[2,3-b]pyrazin-2-yl]-, 1,1-dimethylethyl Ester

    6. Schembl1536091

    7. Amy3324

    8. Bcp20473

    9. Mfcd28129728

    10. Zinc88346974

    11. Tert-butyl (5-(p-toluenesulfonyl)-5h-pyrrolo[2,3-b]pyrazin-2-yl)carbamate

    12. Sb18104

    13. Ac-31351

    14. As-52761

    15. Da-47356

    16. Cs-0047956

    17. Ft-0725038

    18. P15592

    19. Tert-buty 5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-ylcarbamate

    20. Tert-butyl 5-tosyl-5h-pyrrolo[3,2-b]pyrazin-2-ylcarbamate

    21. Tert-butyl (5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)carbamate

    22. Tert-butyl(5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)carbamate

    23. 2-(boc-amino)-5-(4-methylbenzenesulfonyl)-5h-pyrrolo[2,3-b]pyrazine

    24. N-[5-[(4-methylphenyl)sulfonyl]-5h-pyrrolo[2,3-b]pyrazin-2-yl]carbamic Acid 1,1-dimethylethyl Ester

    2.3 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 388.4 g/mol
    Molecular Formula C18H20N4O4S
    XLogP32.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass388.12052631 g/mol
    Monoisotopic Mass388.12052631 g/mol
    Topological Polar Surface Area112 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity635
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1