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    SY-5609

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    2D Structure
    Also known as: Sy-5609, Sy5609, 2417302-07-7, Tw6044c3o6, 7-dimethylphosphoryl-3-[2-[[(3s)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1h-indole-6-carbonitrile, 1h-indole-6-carbonitrile, 7-(dimethylphosphinyl)-3-(2-(((3s)-6,6-dimethyl-3-piperidinyl)amino)-5-(trifluoromethyl)-4-pyrimidinyl)-
    Molecular Formula
    C23H26F3N6OP
    Molecular Weight
    490.5  g/mol
    InChI Key
    JDJOUBVVSQDIRC-AWEZNQCLSA-N
    FDA UNII
    TW6044C3O6
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7-dimethylphosphoryl-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
    2.1.2 InChI
    InChI=1S/C23H26F3N6OP/c1-22(2)8-7-14(10-30-22)31-21-29-12-17(23(24,25)26)18(32-21)16-11-28-19-15(16)6-5-13(9-27)20(19)34(3,4)33/h5-6,11-12,14,28,30H,7-8,10H2,1-4H3,(H,29,31,32)/t14-/m0/s1
    2.1.3 InChI Key
    JDJOUBVVSQDIRC-AWEZNQCLSA-N
    2.1.4 Canonical SMILES
    CC1(CCC(CN1)NC2=NC=C(C(=N2)C3=CNC4=C3C=CC(=C4P(=O)(C)C)C#N)C(F)(F)F)C
    2.1.5 Isomeric SMILES
    CC1(CC[C@@H](CN1)NC2=NC=C(C(=N2)C3=CNC4=C3C=CC(=C4P(=O)(C)C)C#N)C(F)(F)F)C
    2.2 Other Identifiers
    2.2.1 UNII
    TW6044C3O6
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (s)-7-(dimethylphosphoryl)-3-(2-((6,6-dimethylpiperidin- 3-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)-1h-indole- 6-carbonitrile

    2. Sy-5609

    2.3.2 Depositor-Supplied Synonyms

    1. Sy-5609

    2. Sy5609

    3. 2417302-07-7

    4. Tw6044c3o6

    5. 7-dimethylphosphoryl-3-[2-[[(3s)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1h-indole-6-carbonitrile

    6. 1h-indole-6-carbonitrile, 7-(dimethylphosphinyl)-3-(2-(((3s)-6,6-dimethyl-3-piperidinyl)amino)-5-(trifluoromethyl)-4-pyrimidinyl)-

    7. 1h-indole-6-carbonitrile, 7-(dimethylphosphinyl)-3-[2-[[(3s)-6,6-dimethyl-3-piperidinyl]amino]-5-(trifluoromethyl)-4-pyrimidinyl]-

    8. Cdk7-in-3

    9. Unii-tw6044c3o6

    10. Schembl22076284

    11. Gtpl11841

    12. Ex-a6744

    13. Nsc837396

    14. At32797

    15. Nsc-837396

    16. Hy-138293

    17. Cs-0147167

    18. Sy-0005609

    2.4 Create Date
    2020-06-27
    3 Chemical and Physical Properties
    Molecular Weight 490.5 g/mol
    Molecular Formula C23H26F3N6OP
    XLogP32.7
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count4
    Exact Mass490.18578096 g/mol
    Monoisotopic Mass490.18578096 g/mol
    Topological Polar Surface Area107 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity838
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1