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    Chemistry

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    Also known as: 2190506-55-7, Starbld0008510, Schembl19890330, Mfcd31735566, 7-(1-boc-4-piperidyl)-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Sy122642
    Molecular Formula
    C29H29N5O3
    Molecular Weight
    495.6  g/mol
    InChI Key
    KMWRWUBEVNQXEE-UHFFFAOYSA-N
    CAS 2190506-55-7
    1 2D Structure

    CAS 2190506-55-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C29H29N5O3/c1-29(2,3)37-28(35)33-17-14-20(15-18-33)25-13-16-31-27-24(19-30)26(32-34(25)27)21-9-11-23(12-10-21)36-22-7-5-4-6-8-22/h4-13,16,20H,14-15,17-18H2,1-3H3
    2.1.3 InChI Key
    KMWRWUBEVNQXEE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1CCC(CC1)C2=CC=NC3=C(C(=NN23)C4=CC=C(C=C4)OC5=CC=CC=C5)C#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2190506-55-7

    2. Starbld0008510

    3. Schembl19890330

    4. Mfcd31735566

    5. 7-(1-boc-4-piperidyl)-2-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

    6. Sy122642

    2.3 Create Date
    2018-06-23
    3 Chemical and Physical Properties
    Molecular Weight 495.6 g/mol
    Molecular Formula C29H29N5O3
    XLogP34.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area92.8
    Heavy Atom Count37
    Formal Charge0
    Complexity815
    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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