70557377 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 7 7 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 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 2 2 2 2 3 4 4 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 21 22 23 24 25 25 26 26 27 27 28 29 30 30 30 31 32 32 33 33 34 34 35 36 36 38 39 40 40 41 41 42 42 42 43 43 44 45 46 46 47 47 48 48 49 50 50 51 37 5 6 17 30 49 21 22 36 42 10 20 26 16 19 59 31 64 20 35 24 35 31 45 39 45 20 23 24 17 52 53 54 55 21 23 25 22 56 57 27 28 58 29 29 60 32 33 28 61 62 63 65 66 67 34 37 68 38 69 39 40 70 37 38 71 41 43 72 44 73 46 74 75 44 76 77 78 47 48 49 79 50 80 51 51 81 82 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 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 12.3832 2.9136 16.6957 7.101 2 3.8271 14.1267 10.6859 4.7215 9.8142 11.6036 10.6975 10.6628 9.7795 9.8036 4.3148 3.3203 8.0715 5.7161 10.6975 7.2055 6.1228 8.9375 9.8036 8.0715 11.5461 6.2919 5.6228 8.9375 2.5068 9.8026 11.5346 12.4179 8.9309 11.6036 13.2665 12.3947 13.2781 8.9193 8.0432 8.0192 14.9984 7.1312 7.1192 10.6512 15.8586 15.847 16.7304 16.7072 17.5905 17.579 4.2716 4.9164 3.3635 2.7187 5.6728 6.3177 8.9375 4.3571 7.5346 6.163 5.0062 8.9375 9.2809 1.9404 2.2546 3.0732 10.9941 12.425 12.1393 13.8185 8.0575 8.0192 15.4024 14.6054 6.5991 6.5799 11.1846 15.3066 16.7375 18.131 18.1123 -2.2696 -2.3673 -3.8195 0.7903 -1.9605 -2.774 -1.2896 0.7503 -0.4356 0.2603 2.264 3.8195 -1.2496 -2.7395 2.2849 -1.3492 -1.4537 2.2849 -0.3311 1.7502 1.7849 0.5824 1.7849 3.2849 3.2849 0.2403 2.1916 1.4485 3.7849 -3.2808 -0.7396 -0.7596 0.7302 -1.2296 3.3057 -0.7797 -1.2696 0.2203 -2.2295 -0.6846 -2.7538 -0.7997 -1.1879 -2.2295 -2.2495 -1.3097 -2.3096 -0.8197 -2.8196 -1.3297 -2.3296 -1.9677 -1.4992 -0.8352 -1.3037 -0.9496 -0.4811 1.1649 0.0659 3.5949 2.798 1.5133 4.4049 0.5765 -3.0286 -3.8472 -3.533 -1.0634 1.3502 3.6178 0.524 -0.0648 -3.3738 -0.3294 -0.3202 -0.8697 -2.5354 -2.5657 -2.6134 -0.1998 -1.0259 -2.6458 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 8 8 8 8 8 8 8 8 8 8 8 4 4 11 11 12 12 13 13 14 14 15 15 15 18 18 21 22 24 25 26 26 27 31 32 33 34 34 36 36 39 40 41 43 46 46 47 48 49 50 21 22 20 35 24 35 31 45 39 45 20 23 24 23 25 27 28 29 29 32 33 28 34 37 38 39 40 37 38 41 43 44 44 47 48 49 50 51 51 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1210 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07FB9004400000000000000000000000001200000003C78C1820000000000B1FE00001F06180000000C0EE5DE2EB7F6F6EA144AA803A6736470C28C293527F01DF8A1BE6FD88E2EF3C5FFFB873D28ECD013D8E9A7B8D9F39E08400200020208001080040004041000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]-N-(quinazolin-4-ylamino)anilino]quinazolin-6-yl]-2-furyl]methyl]-2-methylsulfonyl-ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]-N-(4-quinazolinylamino)anilino]-6-quinazolinyl]-2-furanyl]methyl]-2-methylsulfonylethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]-<I>N</I>-(quinazolin-4-ylamino)anilino]quinazolin-6-yl]furan-2-yl]methyl]-2-methylsulfonylethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]-N-(quinazolin-4-ylamino)anilino]quinazolin-6-yl]furan-2-yl]methyl]-2-methylsulfonylethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[5-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]-(quinazolin-4-ylamino)amino]quinazolin-6-yl]furan-2-yl]methyl]-2-methylsulfonyl-ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-N-(quinazolin-4-ylamino)anilino]quinazolin-6-yl]-2-furyl]methyl-(2-mesylethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C37H31ClFN7O4S/c1-51(47,48)16-15-40-20-28-11-14-34(50-28)25-9-12-33-30(18-25)37(44-23-42-33)46(45-36-29-7-2-3-8-32(29)41-22-43-36)27-10-13-35(31(38)19-27)49-21-24-5-4-6-26(39)17-24/h2-14,17-19,22-23,40H,15-16,20-21H2,1H3,(H,41,43,45) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JXMDWOUDKUWNQW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 723.1830795 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H31ClFN7O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 724.2 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=C3N(C4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl)NC6=NC=NC7=CC=CC=C76 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=C3N(C4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl)NC6=NC=NC7=CC=CC=C76 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 144 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 723.1830795 51 0 0 0 0 0 0 0 1 -1