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    Epertinib

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 908305-13-5, Epertinib [inn], 60oik33zqr, 2-butyn-1-one, 1-(4-((3-chloro-4-((3-fluorophenyl)methoxy)phenyl)amino)-6-quinazolinyl)-, o-((3r)-3-morpholinylmethyl)oxime, (1z)-, N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)- 6-((1z)-n-(((3r)-morpholin-3-yl)methoxy)but- 2-ynimidoyl)quinazolin-4-amine, N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(z)-n-[[(3r)-morpholin-3-yl]methoxy]-c-prop-1-ynylcarbonimidoyl]quinazolin-4-amine
    Molecular Formula
    C30H27ClFN5O3
    Molecular Weight
    560.0  g/mol
    InChI Key
    IBCIAMOTBDGBJN-NRLRZRKLSA-N
    FDA UNII
    60OIK33ZQR
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(Z)-N-[[(3R)-morpholin-3-yl]methoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine
    2.1.2 InChI
    InChI=1S/C30H27ClFN5O3/c1-2-4-27(37-40-18-24-17-38-12-11-33-24)21-7-9-28-25(14-21)30(35-19-34-28)36-23-8-10-29(26(31)15-23)39-16-20-5-3-6-22(32)13-20/h3,5-10,13-15,19,24,33H,11-12,16-18H2,1H3,(H,34,35,36)/b37-27+/t24-/m1/s1
    2.1.3 InChI Key
    IBCIAMOTBDGBJN-NRLRZRKLSA-N
    2.1.4 Canonical SMILES
    CC#CC(=NOCC1COCCN1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl
    2.1.5 Isomeric SMILES
    CC#C/C(=N\OC[C@H]1COCCN1)/C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    60OIK33ZQR
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. S-222611

    2.3.2 Depositor-Supplied Synonyms

    1. 908305-13-5

    2. Epertinib [inn]

    3. 60oik33zqr

    4. 2-butyn-1-one, 1-(4-((3-chloro-4-((3-fluorophenyl)methoxy)phenyl)amino)-6-quinazolinyl)-, O-((3r)-3-morpholinylmethyl)oxime, (1z)-

    5. N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)- 6-((1z)-n-(((3r)-morpholin-3-yl)methoxy)but- 2-ynimidoyl)quinazolin-4-amine

    6. N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(z)-n-[[(3r)-morpholin-3-yl]methoxy]-c-prop-1-ynylcarbonimidoyl]quinazolin-4-amine

    7. S-22611,epertinib

    8. Unii-60oik33zqr

    9. Epertinib [who-dd]

    10. Schembl9973640

    11. Ex-a2701

    12. Nsc804521

    13. Nsc-804521

    14. Ac-36534

    15. Hy-107367

    16. Cs-0028218

    17. S222611

    18. S-222611

    19. 1831116-77-8

    2.4 Create Date
    2010-07-26
    3 Chemical and Physical Properties
    Molecular Weight 560.0 g/mol
    Molecular Formula C30H27ClFN5O3
    XLogP36.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count10
    Exact Mass559.1786456 g/mol
    Monoisotopic Mass559.1786456 g/mol
    Topological Polar Surface Area89.9 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity899
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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