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    Vociprotafib

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    2D Structure
    Also known as: Rmc-4630, Rmc4630, 2172652-48-9, Shp2-in-7, Sar442720, Sar-442720
    Molecular Formula
    C20H27ClN6O2S
    Molecular Weight
    451.0  g/mol
    InChI Key
    HISJAYUQVHMWTA-BLLLJJGKSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [6-(2-amino-3-chloropyridin-4-yl)sulfanyl-3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol
    2.1.2 InChI
    InChI=1S/C20H27ClN6O2S/c1-11-19(30-14-3-6-24-17(23)15(14)21)26-13(9-28)18(25-11)27-7-4-20(5-8-27)10-29-12(2)16(20)22/h3,6,12,16,28H,4-5,7-10,22H2,1-2H3,(H2,23,24)/t12-,16+/m0/s1
    2.1.3 InChI Key
    HISJAYUQVHMWTA-BLLLJJGKSA-N
    2.1.4 Canonical SMILES
    CC1C(C2(CCN(CC2)C3=NC(=C(N=C3CO)SC4=C(C(=NC=C4)N)Cl)C)CO1)N
    2.1.5 Isomeric SMILES
    C[C@H]1[C@H](C2(CCN(CC2)C3=NC(=C(N=C3CO)SC4=C(C(=NC=C4)N)Cl)C)CO1)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Rmc-4630

    2. Rmc4630

    3. 2172652-48-9

    4. Shp2-in-7

    5. Sar442720

    6. Sar-442720

    7. [6-(2-amino-3-chloropyridin-4-yl)sulfanyl-3-[(3s,4s)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol

    8. Vociprotafib [inn]

    9. Unii-c4ybf9170l

    10. C4ybf9170l

    11. Schembl19785097

    12. Gtpl12067

    13. Ptpn11 Inhibitor Rmc-4630

    14. Rmc 4630 [who-dd]

    15. Glxc-25735

    16. Ex-a5486

    17. Nsc839698

    18. Nsc-839698

    19. Hy-141523

    20. Cs-0179559

    21. Compound A-290 [wo2018013597a1]

    22. (6-((2-amino-3-chloropyridin-4-yl)sulfanyl)-3-((3s,4s)-4-amino- 3-methyl-2-oxa-8-azaspiro(4.5)decan-8-yl)- 5-methylpyrazin-2-yl)methanol

    23. 2-pyrazinemethanol, 6-((2-amino-3-chloro-4-pyridinyl)thio)-3-((3s,4s)-4-amino-3-methyl-2-oxa-8-azaspiro(4.5)dec-8-yl)-5-methyl-

    2.3 Create Date
    2018-06-23
    3 Chemical and Physical Properties
    Molecular Weight 451.0 g/mol
    Molecular Formula C20H27ClN6O2S
    XLogP31.2
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count4
    Exact Mass450.1604730 g/mol
    Monoisotopic Mass450.1604730 g/mol
    Topological Polar Surface Area149 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity584
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1