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    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    DIGITAL CONTENT

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    2D Structure
    Also known as: Rpt193, Schembl21193871, Schembl21207415, Hy-148074, Cs-0610200
    Molecular Formula
    C27H34Cl3N5O2
    Molecular Weight
    566.9  g/mol
    InChI Key
    ANPSFQZLPNWKHR-PRZTZBHNSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[(3R)-3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
    2.1.2 InChI
    InChI=1S/C27H34Cl3N5O2/c1-15(21-7-6-19(28)9-22(21)29)31-24-23(30)16(2)32-26(33-24)35-13-18(14-35)17-5-4-8-34(12-17)20-10-27(3,11-20)25(36)37/h6-7,9,15,17-18,20H,4-5,8,10-14H2,1-3H3,(H,36,37)(H,31,32,33)/t15-,17+,20?,27?/m1/s1
    2.1.3 InChI Key
    ANPSFQZLPNWKHR-PRZTZBHNSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(=NC(=N1)N2CC(C2)C3CCCN(C3)C4CC(C4)(C)C(=O)O)NC(C)C5=C(C=C(C=C5)Cl)Cl)Cl
    2.1.5 Isomeric SMILES
    CC1=C(C(=NC(=N1)N2CC(C2)[C@H]3CCCN(C3)C4CC(C4)(C)C(=O)O)N[C@H](C)C5=C(C=C(C=C5)Cl)Cl)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Rpt193

    2. Schembl21193871

    3. Schembl21207415

    4. Hy-148074

    5. Cs-0610200

    2.3 Create Date
    2019-11-02
    3 Chemical and Physical Properties
    Molecular Weight 566.9 g/mol
    Molecular Formula C27H34Cl3N5O2
    XLogP34.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass565.177808 g/mol
    Monoisotopic Mass565.177808 g/mol
    Topological Polar Surface Area81.6 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity811
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1