68559408 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 17 16 16 9 8 8 8 8 8 8 8 8 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 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 3 3 3 4 5 5 8 8 9 10 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 21 21 22 22 23 23 23 24 25 25 26 27 28 28 29 29 29 31 32 32 33 34 34 35 35 36 36 38 39 39 39 40 40 41 41 42 42 43 44 44 45 37 6 7 18 29 9 10 11 12 43 20 21 36 39 72 73 17 19 52 30 32 61 27 33 30 33 18 46 47 48 49 20 50 51 25 22 26 24 28 24 27 30 53 26 54 55 31 31 56 57 58 59 60 34 35 62 37 63 38 64 37 38 65 40 66 67 41 42 43 68 44 69 45 45 70 71 1 2 2 1 1 1 1 2 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 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 10.4428 0.9731 8.2609 16.5219 5.1605 0.0596 1.8867 12.1863 9.127 7.3949 7.7609 8.7609 2.7811 8.7455 8.7571 9.6632 2.3744 1.3799 3.7756 4.1824 5.2651 6.1311 7.8631 6.9971 3.6824 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 2.3311 2.976 1.4231 0.7783 3.7324 4.3772 2.4167 6.9971 3.0658 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 9.6639 6.858 1.5776 1.4799 11.1268 3.0074 4.6376 1.8867 1.0732 2.5576 11.6268 10.6268 11.9928 10.2607 3.4116 4.5975 7.6667 6.1113 2.498 2.3935 3.5161 4.4296 5.6321 6.1321 6.1321 5.6321 5.2957 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 1.8795 2.348 3.012 2.5435 2.8976 3.3661 3.9132 5.0121 5.3605 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 11.3168 10.9368 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 15 15 16 16 20 21 22 22 23 23 23 25 27 28 32 32 34 35 36 36 40 40 41 42 43 44 20 21 27 33 30 33 25 26 24 28 24 27 30 26 31 31 34 35 37 38 37 38 41 42 43 44 45 45 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 979 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07BBD006400000000000000000000000001200000003C60C1000000000000B1FC00001F06100800000C0EE5DE2EB7F6F6C814CAA803A6736470C288293527F009D8A1BE6FD88E2EF3C5FFFB873D28ECD013D8E9A7B8D9F39E08400200020208001080040004041000000000000000 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;sulfuric acid 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;sulfuric acid 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;sulfuric acid 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;sulfuric acid 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;sulfuric acid 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;sulfuric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H26ClFN4O4S.H2O4S/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;1-5(2,3)4/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);(H2,1,2,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TVQYBSNEVBLEKY-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 678.1021121 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H28ClFN4O8S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 679.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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.OS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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.OS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 198 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 678.1021121 45 0 0 0 0 0 0 0 2 -1