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    TRE-515

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Di-87, 2107280-55-5, Tre-515, 8ek0rd3m21, Chembl5314932, Schembl18019895
    Molecular Formula
    C23H30N6O3S2
    Molecular Weight
    502.7  g/mol
    InChI Key
    MFVINMPRHHUSBW-OAHLLOKOSA-N
    FDA UNII
    8EK0RD3M21
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(1R)-1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
    2.1.2 InChI
    InChI=1S/C23H30N6O3S2/c1-14-21(15(2)34-23-26-19(24)13-20(25)27-23)28-22(33-14)16-4-5-17(30-3)18(12-16)32-11-8-29-6-9-31-10-7-29/h4-5,12-13,15H,6-11H2,1-3H3,(H4,24,25,26,27)/t15-/m1/s1
    2.1.3 InChI Key
    MFVINMPRHHUSBW-OAHLLOKOSA-N
    2.1.4 Canonical SMILES
    CC1=C(N=C(S1)C2=CC(=C(C=C2)OC)OCCN3CCOCC3)C(C)SC4=NC(=CC(=N4)N)N
    2.1.5 Isomeric SMILES
    CC1=C(N=C(S1)C2=CC(=C(C=C2)OC)OCCN3CCOCC3)[C@@H](C)SC4=NC(=CC(=N4)N)N
    2.2 Other Identifiers
    2.2.1 UNII
    8EK0RD3M21
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Di-87

    2. 2107280-55-5

    3. Tre-515

    4. 8ek0rd3m21

    5. Chembl5314932

    6. Schembl18019895

    7. Nsc798843

    8. Akos040757293

    9. Nsc-798843

    10. Da-52498

    11. Ms-29337

    12. Hy-133141

    13. Cs-0112229

    14. G17985

    15. (r)-2-((1-(2-(4-methoxy-3-(2-morpholinoethoxy) Phenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine

    16. (r)-2-((1-(2-(4-methoxy-3-(2-morpholinoethoxy)phenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine

    2.4 Create Date
    2016-12-08
    3 Chemical and Physical Properties
    Molecular Weight 502.7 g/mol
    Molecular Formula C23H30N6O3S2
    XLogP33
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count9
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area175
    Heavy Atom Count34
    Formal Charge0
    Complexity609
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1