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    3-chloro-N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)propanamide

    BUILDING BLOCK

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    2D Structure
    Also known as: 1421373-36-5, Propanamide, 3-chloro-n-[2-[[2-(dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1h-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-, Schembl14660707, Czjsvpnnngpqqq-uhfffaoysa-n, Bcp18557, Db-122670
    Molecular Formula
    C28H34ClN7O2
    Molecular Weight
    536.1  g/mol
    InChI Key
    CZJSVPNNNGPQQQ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
    2.1.2 InChI
    InChI=1S/C28H34ClN7O2/c1-34(2)14-15-35(3)25-17-26(38-5)23(16-22(25)31-27(37)10-12-29)33-28-30-13-11-21(32-28)20-18-36(4)24-9-7-6-8-19(20)24/h6-9,11,13,16-18H,10,12,14-15H2,1-5H3,(H,31,37)(H,30,32,33)
    2.1.3 InChI Key
    CZJSVPNNNGPQQQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)CCCl)N(C)CCN(C)C)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1421373-36-5

    2. Propanamide, 3-chloro-n-[2-[[2-(dimethylamino)ethyl]methylamino]-4-methoxy-5-[[4-(1-methyl-1h-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-

    3. Schembl14660707

    4. Czjsvpnnngpqqq-uhfffaoysa-n

    5. Bcp18557

    6. Db-122670

    7. 3-chloro-n-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-(4-(1-methyl-1h-indol-3-yl)pyrimidin-2-ylamino)phenyl)propanamide

    8. 3-chloro-n-[2-[2-dimethylaminoethyl(methyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide

    2.3 Create Date
    2015-02-02
    3 Chemical and Physical Properties
    Molecular Weight 536.1 g/mol
    Molecular Formula C28H34ClN7O2
    XLogP33.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count11
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area87.6
    Heavy Atom Count38
    Formal Charge0
    Complexity746
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1