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    Tovinontrine

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    $ API Ref.Price (USD/KG) : 383,570Xls

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    2D Structure
    Also known as: 2062661-53-2, Imr-687, Tovinontrine [usan], Ck1598, Af68722, W248y1akor
    Molecular Formula
    C21H26N6O2
    Molecular Weight
    394.5  g/mol
    InChI Key
    GWGNPYYVGANHRJ-GDBMZVCRSA-N
    FDA UNII
    W248Y1AKOR
    IMR-687 is under investigation in clinical trial NCT04474314 (A Study of IMR-687 in Subjects With Sickle Cell Disease).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one
    2.1.2 InChI
    InChI=1S/C21H26N6O2/c1-14-10-26(13-19-22-5-2-6-23-19)11-16(14)17-12-27-18(21(28)25-17)9-24-20(27)15-3-7-29-8-4-15/h2,5-6,9,12,14-16H,3-4,7-8,10-11,13H2,1H3,(H,25,28)/t14-,16-/m1/s1
    2.1.3 InChI Key
    GWGNPYYVGANHRJ-GDBMZVCRSA-N
    2.1.4 Canonical SMILES
    CC1CN(CC1C2=CN3C(=CN=C3C4CCOCC4)C(=O)N2)CC5=NC=CC=N5
    2.1.5 Isomeric SMILES
    C[C@@H]1CN(C[C@H]1C2=CN3C(=CN=C3C4CCOCC4)C(=O)N2)CC5=NC=CC=N5
    2.2 Other Identifiers
    2.2.1 UNII
    W248Y1AKOR
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2062661-53-2

    2. Imr-687

    3. Tovinontrine [usan]

    4. Ck1598

    5. Af68722

    6. W248y1akor

    7. Imr687

    8. Ck-1598

    9. Af-68722

    10. 6-((3s,4s)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl)-3-tetrahydropyran-4-yl-7himidazo(1,5-a)pyrazin-8-one

    11. Imidazo(1,5-a)pyrazin-8(7h)-one, 6-((3s,4s)-4-methyl-1-(2-pyrimidinylmethyl)-3-pyrrolidinyl)-3-(tetrahydro-2h-pyran-4-yl)-

    12. Tovinontrine [inn]

    13. Unii-w248y1akor

    14. Tovinontrine [who-dd]

    15. Chembl4297290

    16. Schembl20358493

    17. Bdbm426313

    18. Ex-a5357

    19. Us10513524, Compound (p3

    20. Who 11327

    21. Hy-109193

    22. Cs-0119133

    23. 6-((3s,4s)-4-methyl-1-(2-pyrimidinylmethyl)-3-pyrrolidinyl)-3-(tetrahydro-2h-pyran-4-yl)imidazo(1,5-a)pyrazin-8(7h)-one

    24. 6-[(3s,4s)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7h-imidazo[1,5-a]pyrazin-8-one

    2.4 Create Date
    2017-03-16
    3 Chemical and Physical Properties
    Molecular Weight 394.5 g/mol
    Molecular Formula C21H26N6O2
    XLogP30.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass394.21172409 g/mol
    Monoisotopic Mass394.21172409 g/mol
    Topological Polar Surface Area85.2 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity631
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1