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    Polpharma is a Polish CDMO of APIs and a significant European API producer, delivering products to companies worldwide.

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    Transo-Pharm GmbH works globally to supply Active Pharmaceutical Ingredients adhering to the highest quality & GMP standards.

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    Chemistry

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    Also known as:
    Molecular Formula
    C27H29N5O3
    Molecular Weight
    471.5  g/mol
    InChI Key
    QRTMNNHEGPFUPS-JOCHJYFZSA-N
    ZINC584641429
    1 2D Structure

    ZINC584641429

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (7R)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
    2.1.2 InChI
    InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,30H,1,12-17H2,(H2,28,34)/t22-/m1/s1
    2.1.3 InChI Key
    QRTMNNHEGPFUPS-JOCHJYFZSA-N
    2.1.4 Canonical SMILES
    C=CC(=O)N1CCC(CC1)C2CCN=C3N2NC(=C3C(=O)N)C4=CC=C(C=C4)OC5=CC=CC=C5
    2.1.5 Isomeric SMILES
    C=CC(=O)N1CCC(CC1)[C@H]2CCN=C3N2NC(=C3C(=O)N)C4=CC=C(C=C4)OC5=CC=CC=C5
    2.2 Create Date
    2016-12-08
    3 Chemical and Physical Properties
    Molecular Weight 471.5 g/mol
    Molecular Formula C27H29N5O3
    XLogP33.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass471.22703980 g/mol
    Monoisotopic Mass471.22703980 g/mol
    Topological Polar Surface Area100 A^2
    Heavy Atom Count35
    Formal Charge0
    Complexity877
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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