208908 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 17 16 9 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 2 2 2 2 3 4 4 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 18 18 18 19 20 20 21 22 23 23 25 25 25 26 27 27 28 29 29 30 30 31 31 33 34 34 34 35 35 36 36 37 37 38 39 39 40 32 5 6 13 25 38 15 17 31 34 12 14 47 24 27 56 22 28 24 28 13 41 42 43 44 15 45 46 20 17 19 23 21 19 22 24 48 21 49 50 26 26 51 52 53 54 55 29 30 59 32 57 33 58 32 33 60 35 61 62 36 37 38 63 39 64 40 40 65 66 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 1 2 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 12.3832 2.9136 18.4623 7.101 2 3.8271 14.1267 4.7215 10.6859 10.6975 11.6036 4.3148 3.3203 5.7161 6.1228 8.0715 7.2055 9.8036 8.9375 5.6228 6.2919 9.8036 8.0715 10.6975 2.5068 8.9375 11.5461 11.6036 11.5346 12.4179 13.2665 12.3947 13.2781 14.9984 15.8586 16.7304 15.847 17.5905 16.7072 17.579 4.2716 4.9164 3.3635 2.7187 5.6728 6.3177 4.3571 8.9375 5.0062 6.163 7.5346 1.9404 2.2546 3.0732 8.9375 10.1454 10.9941 12.425 12.1393 13.8185 15.4024 14.6054 16.7375 15.3066 16.7001 18.1123 -2.5389 -2.6366 -1.1091 0.521 -2.2299 -3.0434 -1.559 -0.705 0.4809 3.5502 1.9947 -1.6186 -1.7231 -0.6005 0.3131 2.0155 1.5155 2.0155 1.5155 1.1791 1.9222 3.0155 3.0155 1.4808 -3.5502 3.5155 -0.0291 3.0363 -1.029 0.4609 -1.049 -1.539 -0.0491 -1.0691 -1.579 -1.0891 -2.579 -1.5991 -3.089 -2.599 -2.237 -1.7685 -1.1046 -1.5731 -1.219 -0.7505 -0.2034 0.8955 1.2439 2.5287 3.3255 -3.298 -4.1166 -3.8023 4.1355 0.1771 -1.3328 1.0808 3.3484 0.2547 -0.5988 -0.5895 -0.4691 -2.8827 -3.7089 -2.9152 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 10 10 11 11 15 16 16 17 18 18 18 20 22 23 27 27 29 30 31 31 35 35 36 37 38 39 15 17 22 28 24 28 20 19 23 21 19 22 24 21 26 26 29 30 32 33 32 33 36 37 38 39 40 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 898 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB9004400000000000000000000000001200000003C60C1000000000000B1FC00001F06100000000C0EE5DE2EB7F6F6C8144AA803A6736470C288293527F009D8A1BE6FD88E2EF3C5FFFB873D28ECD013D8E9A7B8D9F39E08400200020208001080040004041000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-2-furanyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]quinazolin-6-yl]-2-furyl]methyl-(2-mesylethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H26ClFN4O4S/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/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BCFGMOOMADDAQU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 580.1347324 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H26ClFN4O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 581.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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 2021.10.14 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 2021.10.14 115 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 580.1347324 40 0 0 0 0 0 0 0 1 -1