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    Technical details about ENMD-2076 (Tartrate), learn more about the structure, uses, toxicity, action, side effects and more

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    ENMD-2076 (Tartrate)

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    2D Structure
    1. Also known as: 1291074-87-7, Enmd-2076 tartrate, Enmd-2076 l-(+)-tartaric acid, (2s,3s)-2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-n-(5-methyl-1h-pyrazol-3-yl)-2-[(e)-2-phenylethenyl]pyrimidin-4-amine, Schembl23535026, Dtxsid90735339
    Molecular Formula
    C25H31N7O6
    Molecular Weight
    525.6  g/mol
    InChI Key
    KGWWHPZQLVVAPT-PCWHHUEVSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3S)-2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
    2.1.2 InChI
    InChI=1S/C21H25N7.C4H6O6/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17;5-1(3(7)8)2(6)4(9)10/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26);1-2,5-6H,(H,7,8)(H,9,10)/b9-8+;/t;1-,2-/m.0/s1
    2.1.3 InChI Key
    KGWWHPZQLVVAPT-PCWHHUEVSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=NN1)NC2=CC(=NC(=N2)C=CC3=CC=CC=C3)N4CCN(CC4)C.C(C(C(=O)O)O)(C(=O)O)O
    2.1.5 Isomeric SMILES
    CC1=CC(=NN1)NC2=CC(=NC(=N2)/C=C/C3=CC=CC=C3)N4CCN(CC4)C.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1291074-87-7

    2. Enmd-2076 Tartrate

    3. Enmd-2076 L-(+)-tartaric Acid

    4. (2s,3s)-2,3-dihydroxybutanedioic Acid;6-(4-methylpiperazin-1-yl)-n-(5-methyl-1h-pyrazol-3-yl)-2-[(e)-2-phenylethenyl]pyrimidin-4-amine

    5. Schembl23535026

    6. Dtxsid90735339

    7. Enmd 2076;enmd2076

    8. Cs-0210

    9. As-76232

    10. Hy-10987

    11. A4129

    12. (2s,3s)-2,3-dihydroxybutanedioic Acid--6-(4-methylpiperazin-1-yl)-n-(5-methyl-1h-pyrazol-3-yl)-2-[(e)-2-phenylethenyl]pyrimidin-4-amine (1/1)

    2.3 Create Date
    2012-11-27
    3 Chemical and Physical Properties
    Molecular Weight 525.6 g/mol
    Molecular Formula C25H31N7O6
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count8
    Exact Mass525.23358173 g/mol
    Monoisotopic Mass525.23358173 g/mol
    Topological Polar Surface Area188 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity633
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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