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    Peficitinib Hydrobromide

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    2D Structure
    Also known as: Asp015k hydrobromide, Asp-015k hydrobromide, Peficitinib hydrobromide [usan], U55xhz5x6p, 1353219-05-2, 1h-pyrrolo(2,3-b)pyridine-5-carboxamide, 4-((anti-5-hydroxytricyclo(3.3.1.13,7)dec-2-yl)amino)-, hydrobromide (1:1)
    Molecular Formula
    C18H23BrN4O2
    Molecular Weight
    407.3  g/mol
    InChI Key
    ZUVPMAPXNYGJQC-OGTXJUTESA-N
    FDA UNII
    U55XHZ5X6P
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrobromide
    2.1.2 InChI
    InChI=1S/C18H22N4O2.BrH/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10;/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22);1H/t9?,10-,11+,14?,18?;
    2.1.3 InChI Key
    ZUVPMAPXNYGJQC-OGTXJUTESA-N
    2.1.4 Canonical SMILES
    C1C2CC3CC(C2)(CC1C3NC4=C5C=CNC5=NC=C4C(=O)N)O.Br
    2.1.5 Isomeric SMILES
    C1[C@@H]2CC3(C[C@@H](C2NC4=C5C=CNC5=NC=C4C(=O)N)CC1C3)O.Br
    2.2 Other Identifiers
    2.2.1 UNII
    U55XHZ5X6P
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Asp015k Hydrobromide

    2. Asp-015k Hydrobromide

    3. Peficitinib Hydrobromide [usan]

    4. U55xhz5x6p

    5. 1353219-05-2

    6. 1h-pyrrolo(2,3-b)pyridine-5-carboxamide, 4-((anti-5-hydroxytricyclo(3.3.1.13,7)dec-2-yl)amino)-, Hydrobromide (1:1)

    7. Asp 015k Hydrobromide

    8. Unii-u55xhz5x6p

    9. Smyraf (tn)

    10. Schembl9990237

    11. Chembl3137329

    12. Schembl14876111

    13. Schembl14876113

    14. Peficitinib Hydrobromide (jan/usan)

    15. Peficitinib Hydrobromide [who-dd]

    16. D10721

    17. Q27290703

    18. 1h-pyrrolo(2,3-b)pyridine-5-carboxamide, 4-((5-hydroxytricyclo(3.3.1.13,7)dec-2-yl)amino)-, Hydrobromide (1:1), Stereoisomer

    19. 4-(((1r,2s,3s,5s,7s)-5-hydroxyadamantan-2-yl)amino)-1h-pyrrolo(2,3-b)pyridine-5-carboxamide Monohydrobromide

    2.4 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 407.3 g/mol
    Molecular Formula C18H23BrN4O2
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass406.10044 g/mol
    Monoisotopic Mass406.10044 g/mol
    Topological Polar Surface Area104 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity525
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2