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    Technical details about CAS 1187595-90-9, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 1187595-90-9

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    PharmaCompass

    Symbiotec: Global API manufacturer, specializing in Cortico-Steroids & Steroid-Hormone APIs.

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    2D Structure
    1. Also known as: 1187595-90-9, [4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate, 2,2-dimethyl-propionic acid 4-[1-(3-cyanomethyl-1-ethanesulfonyl-azetidin-3-yl)-1h-pyrazol-4-yl]-pyrrolo[2,3-d]pyrimidin-7-ylmethyl ester, Schembl870570, Amy9144, Bcp34619
    Molecular Formula
    C22H27N7O4S
    Molecular Weight
    485.6  g/mol
    InChI Key
    WENIISNHSRPUOW-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
    2.1.2 InChI
    InChI=1S/C22H27N7O4S/c1-5-34(31,32)28-12-22(13-28,7-8-23)29-11-16(10-26-29)18-17-6-9-27(19(17)25-14-24-18)15-33-20(30)21(2,3)4/h6,9-11,14H,5,7,12-13,15H2,1-4H3
    2.1.3 InChI Key
    WENIISNHSRPUOW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CN(C4=NC=N3)COC(=O)C(C)(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1187595-90-9

    2. [4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

    3. 2,2-dimethyl-propionic Acid 4-[1-(3-cyanomethyl-1-ethanesulfonyl-azetidin-3-yl)-1h-pyrazol-4-yl]-pyrrolo[2,3-d]pyrimidin-7-ylmethyl Ester

    4. Schembl870570

    5. Amy9144

    6. Bcp34619

    7. Cs-0456913

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 485.6 g/mol
    Molecular Formula C22H27N7O4S
    XLogP30.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count9
    Exact Mass485.18452354 g/mol
    Monoisotopic Mass485.18452354 g/mol
    Topological Polar Surface Area144 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity916
    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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