68872886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 17 16 9 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 5 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 14 15 15 16 16 16 18 18 18 19 19 19 20 20 21 21 21 22 23 23 24 24 25 25 25 26 26 27 28 29 30 30 31 31 31 33 34 34 35 36 36 37 37 38 38 40 41 41 41 42 42 43 43 44 44 45 46 46 47 39 6 7 20 31 45 17 22 23 38 41 15 17 18 19 21 63 32 34 72 29 35 32 35 15 16 48 49 50 51 17 52 53 54 55 56 20 57 58 59 60 22 61 62 26 24 28 27 30 27 29 32 28 64 65 66 33 33 67 68 69 70 71 36 37 73 39 74 40 75 39 40 76 42 77 78 43 44 45 79 46 80 47 47 81 82 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 10.4428 0.9731 16.5219 9.8287 5.1605 0.0596 1.8867 12.1863 8.0686 2.7811 8.7455 8.7571 9.6632 7.5686 7.2596 8.5686 8.8776 8.0686 2.3744 1.3799 3.7756 4.1824 5.2651 6.1311 7.8631 3.6824 6.9971 4.3515 7.8631 6.1311 0.5664 8.7571 6.9971 9.6057 9.6632 9.5941 10.4775 11.3261 10.4543 11.3376 13.058 13.9182 14.7899 13.9066 15.6501 14.7668 15.6386 7.6334 6.9622 6.6932 6.9496 9.1751 8.5038 7.4486 8.0686 8.6886 2.3311 2.976 1.4231 0.7783 3.7324 4.3772 2.4167 3.0658 6.9971 4.2226 5.5942 0 0.3142 1.1328 6.9971 8.205 10.1989 9.0537 10.4846 11.8781 13.462 12.665 14.7971 13.3661 14.7597 16.1719 1.5776 1.4799 3.0074 12.159 4.6376 1.8867 1.0732 2.5576 11.8802 3.4116 4.5975 7.6667 6.1113 13.4191 12.468 13.4191 12.468 10.8802 2.498 2.3935 3.5161 4.4296 5.6321 6.1321 6.1321 5.2957 5.6321 6.0388 7.1321 7.1321 0.5664 5.5974 7.6321 4.0875 7.1529 3.0876 4.5774 3.0675 2.5776 4.0675 3.0475 2.5375 3.0275 1.5376 2.5175 1.0276 1.5176 14.0357 13.548 12.7202 11.9311 13.548 14.0357 10.8802 10.2602 10.8802 1.8795 2.348 3.012 2.5435 2.8976 3.3661 3.9132 5.3605 5.0121 6.6453 7.4421 0.8186 0 0.3142 8.2521 4.2937 7.465 2.7838 5.1974 4.3712 3.5178 3.527 3.6474 1.2338 0.4077 1.2014 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 12 12 13 13 22 23 24 24 25 25 25 26 29 30 34 34 36 37 38 38 42 42 43 44 45 46 22 23 29 35 32 35 26 28 27 30 27 29 32 28 33 33 36 37 39 40 39 40 43 44 45 46 47 47 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 988 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB9004400000000000000000000000001624000003C60C1000000000000B1FC00001F06100000000C0EE5DE2EB7F6F7C8144AA803A7737470C288293527F009D8A1BE6FD88E2EF3C5FFFB873D28ECD613D8E9A7BCD9F39E08400200020208001080040004041000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine;1-methylpyrrolidin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furanyl]-4-quinazolinamine;1-methyl-2-pyrrolidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;1-methylpyrrolidin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;1-methylpyrrolidin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;1-methylpyrrolidin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]quinazolin-6-yl]-2-furyl]methyl-(2-mesylethyl)amine;1-methyl-2-pyrrolidone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H26ClFN4O4S.C5H9NO/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;1-6-4-2-3-5(6)7/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2-4H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PGBAYPLWNXRBEK-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 679.2031463 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H35ClFN5O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 680.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCCC1=O.CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCCC1=O.CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 135 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 679.2031463 47 0 0 0 0 0 0 0 2 -1