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    CAS 314771-76-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 314771-76-1, (s)-n4-(3-chloro-4-fluorophenyl)-7-(tetrahydrofuran-3-yloxy)quinazoline-4,6-diamine, Afatinib metabolite m20, Q58l53u44y, 4-n-(3-chloro-4-fluorophenyl)-7-[(3s)-oxolan-3-yl]oxyquinazoline-4,6-diamine, Afatinib impurity b
    Molecular Formula
    C18H16ClFN4O2
    Molecular Weight
    374.8  g/mol
    InChI Key
    BIQABKFYKJRXII-NSHDSACASA-N
    FDA UNII
    Q58L53U44Y
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-N-(3-chloro-4-fluorophenyl)-7-[(3S)-oxolan-3-yl]oxyquinazoline-4,6-diamine
    2.1.2 InChI
    InChI=1S/C18H16ClFN4O2/c19-13-5-10(1-2-14(13)20)24-18-12-6-15(21)17(7-16(12)22-9-23-18)26-11-3-4-25-8-11/h1-2,5-7,9,11H,3-4,8,21H2,(H,22,23,24)/t11-/m0/s1
    2.1.3 InChI Key
    BIQABKFYKJRXII-NSHDSACASA-N
    2.1.4 Canonical SMILES
    C1COCC1OC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)N
    2.1.5 Isomeric SMILES
    C1COC[C@H]1OC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)N
    2.2 Other Identifiers
    2.2.1 UNII
    Q58L53U44Y
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 314771-76-1

    2. (s)-n4-(3-chloro-4-fluorophenyl)-7-(tetrahydrofuran-3-yloxy)quinazoline-4,6-diamine

    3. Afatinib Metabolite M20

    4. Q58l53u44y

    5. 4-n-(3-chloro-4-fluorophenyl)-7-[(3s)-oxolan-3-yl]oxyquinazoline-4,6-diamine

    6. Afatinib Impurity B

    7. 4,6-quinazolinediamine, N4-(3-chloro-4-fluorophenyl)-7-(((3s)-tetrahydro-3-furanyl)oxy)-

    8. N4-(3-chloro-4-fluorophenyl)-7-[[(3s)-tetrahydro-3-furanyl]oxy]-4,6-quinazolinediamine

    9. Mfcd18642925

    10. N4-(3-chloro-4-fluorophenyl)-7-(((3s)-tetrahydro-3-furanyl)oxy)-4,6-quinazolinediamine

    11. Unii-q58l53u44y

    12. Schembl1190515

    13. Amy6966

    14. Dtxsid10575638

    15. 6-amino-4-[(3-chloro-4-fluorophenyl)amino]-7-[[(s)-tetrahydro-3-furanyl]oxy]quinazoline

    16. Cs-m0993

    17. Zinc59229307

    18. Akos016000567

    19. Ds-5451

    20. Ac-26216

    21. Q27287020

    22. (s)-n-(3-chloro-4-fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4,6-diamine

    23. 4-[(3-chloro-4-fluorophenyl)amino]-6-amino-7-((s)-tetrahydrofuran-3-yloxy)-quinazoline

    24. N~4~-(3-chloro-4-fluorophenyl)-7-{[(3s)-oxolan-3-yl]oxy}quinazoline-4,6-diamine

    2.4 Create Date
    2007-02-12
    3 Chemical and Physical Properties
    Molecular Weight 374.8 g/mol
    Molecular Formula C18H16ClFN4O2
    XLogP33.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count4
    Exact Mass374.0945816 g/mol
    Monoisotopic Mass374.0945816 g/mol
    Topological Polar Surface Area82.3 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity477
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1