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    CAS 689293-69-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 689293-69-4, N-[2-[[[[1-methyl-5-[(triphenylmethyl)amino]-1h-pyrazol-4-yl]amino]carbonyl]amino]ethyl]carbamic acid tert-butyl ester, Tert-butyl [2-({[1-methyl-5-(tritylamino)-1h-pyrazol-4-yl]carbamoyl}amino)ethyl]carbamate, Mfcd24848694, Tert-butyl (2-(3-(1-methyl-5-(tritylamino)-1h-pyrazol-4-yl)ureido)ethyl)carbamate, Tert-butyl n-[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl]carbamate
    Molecular Formula
    C31H36N6O3
    Molecular Weight
    540.7  g/mol
    InChI Key
    BJTYSZPIWGFSKV-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl N-[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl]carbamate
    2.1.2 InChI
    InChI=1S/C31H36N6O3/c1-30(2,3)40-29(39)33-21-20-32-28(38)35-26-22-34-37(4)27(26)36-31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,36H,20-21H2,1-4H3,(H,33,39)(H2,32,35,38)
    2.1.3 InChI Key
    BJTYSZPIWGFSKV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)NCCNC(=O)NC1=C(N(N=C1)C)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 689293-69-4

    2. N-[2-[[[[1-methyl-5-[(triphenylmethyl)amino]-1h-pyrazol-4-yl]amino]carbonyl]amino]ethyl]carbamic Acid Tert-butyl Ester

    3. Tert-butyl [2-({[1-methyl-5-(tritylamino)-1h-pyrazol-4-yl]carbamoyl}amino)ethyl]carbamate

    4. Mfcd24848694

    5. Tert-butyl (2-(3-(1-methyl-5-(tritylamino)-1h-pyrazol-4-yl)ureido)ethyl)carbamate

    6. Tert-butyl N-[2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl]carbamate

    7. Tert-butyl [2-(([1-methyl-5-(tritylamino)-1h-pyrazol-4-yl]carbamoyl)amino)ethyl]carbamate

    8. Ec 614-818-6

    9. Schembl5492718

    10. Bjtyszpiwgfskv-uhfffaoysa-n

    11. Dtxsid601106683

    12. Amy14197

    13. Akos025404407

    14. Ds-9786

    15. Carbamic Acid, N-(2-((((1-methyl-5-((triphenylmethyl)amino)-1h-pyrazol-4-yl)amino)carbonyl)amino)ethyl)-, 1,1-dimethylethyl Ester

    16. Sy275091

    17. Ds-015867

    18. Cs-0161989

    19. Ns00006020

    20. A915568

    21. 1-[2-(boc-amino)ethyl]-3-[1-methyl-5-(tritylamino)-4-pyrazolyl]urea

    22. 4-(3-{2-[(tert-butoxycarbonyl)amino]ethyl}ureido)-1-methyl-5-triphenylmethylaminopyrazole

    23. 1,1-dimethylethyl N-[2-[[[[1-methyl-5-[(triphenylmethyl)amino]-1h-pyrazol-4-yl]amino]carbonyl]amino]ethyl]carbamate

    24. 4-[n-(2-tert-butoxycarbonylaminoethyl)carbamoylamino]-1-methyl-5-triphenylmethylaminopyrazole

    25. T-butyl N-(2-{[({1-methyl-5-[(triphenylmethyl)amino]-1h-pyrazol-4-yl}amino)carbonyl]amino}ethyl)carbamate

    26. Tert-butyl {2-[({[1-methyl-5-(tritylamino)-1h-pyrazol-4-yl]amino}carbonyl)amino]-ethyl}carbamate

    27. Tert-butyl {2-[({[1-methyl-5-(tritylamino)-1h-pyrazol-4-yl]amino}carbonyl)amino]ethyl}carbamate

    28. Tert-butyl N-{2-[({1-methyl-5-[(triphenylmethyl)amino]pyrazol-4-yl}carbamoyl)amino]ethyl}carbamate

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 540.7 g/mol
    Molecular Formula C31H36N6O3
    XLogP34.9
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count11
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area109
    Heavy Atom Count40
    Formal Charge0
    Complexity754
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1