69007569 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 17 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 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 1 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 20 20 21 21 22 22 23 24 24 24 25 26 26 27 29 30 30 30 31 31 32 33 33 34 34 35 35 35 36 36 38 39 39 39 40 40 41 41 42 42 43 44 44 45 37 43 18 20 19 30 19 36 39 15 17 58 28 31 66 27 32 28 32 12 13 46 47 14 48 49 15 50 51 16 52 53 54 55 19 56 57 18 59 60 21 22 23 23 61 25 26 62 25 27 28 63 29 64 29 65 35 67 68 33 34 69 37 70 38 71 72 73 74 37 38 75 40 76 77 41 42 43 78 44 79 45 45 80 81 1 1 1 1 1 1 2 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 1 2 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 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 16.6679 22.747 11.3857 3.4013 4.9836 18.4114 9.0063 14.9707 14.9822 15.8883 7.1983 6.2038 7.605 5.797 8.5996 4.8025 10.0008 10.4076 4.3958 11.4902 9.9076 12.3563 10.5767 14.0883 13.2223 12.3563 14.0883 14.9822 13.2223 2.9945 15.8309 15.8883 15.8193 16.7026 2 17.5512 16.6795 17.5628 19.2832 20.1434 21.0151 20.1318 21.8753 20.992 21.8637 7.155 7.7999 6.247 5.6022 7.6483 7.0034 5.7538 6.3986 8.5563 9.2011 4.8458 4.2009 8.6419 9.9576 10.6024 9.291 10.4478 13.2223 11.8193 13.2223 14.4302 2.9513 3.5961 16.424 15.2788 16.7098 1.9352 1.3834 2.0648 18.1033 19.6872 18.8902 21.0223 19.5913 20.9848 22.397 -1.4163 0.0135 1.6436 -3.6547 -4.3592 -0.4364 0.4176 1.6035 4.6728 3.1173 -1.514 -1.6186 -0.6005 -2.5321 -0.4959 -2.6366 0.5221 1.4357 -3.5502 2.6381 2.3017 3.1381 3.0448 3.1381 2.6381 4.1381 4.1381 2.6034 4.6381 -4.5682 1.0935 4.1589 0.0936 1.5835 -4.6728 0.0736 -0.4164 1.0735 0.0535 -0.4564 0.0335 -1.4564 -0.4765 -1.9664 -1.4764 -2.1325 -1.664 -1.0001 -1.4686 0.018 -0.4505 -3.1506 -2.6821 -1.1144 -0.6459 -2.0181 -2.4866 0.9192 -0.0964 0.3721 2.3665 3.6513 2.0181 4.4481 5.2581 1.2997 -5.1867 -4.7182 4.471 -0.2102 2.2034 -4.0562 -4.7376 -5.2894 1.3773 0.5239 0.5331 0.6535 -1.7601 -2.5863 -1.7926 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 3 3 9 9 10 10 18 20 21 22 22 24 24 24 26 27 31 31 33 34 36 36 40 40 41 42 43 44 18 20 27 32 28 32 21 23 23 25 26 25 27 28 29 29 33 34 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 2021.05.07 876 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB9000400000000000000000000000001200000003C60C1000000000000B1FC00001F02100000000C0EE19E2E37FEF6C81440A803A6F36C008288293527E009D8A1BE6FD88E2EF3C5FFFB873D28ECD013D8E9A7B8D9F39E08400200020208001080040004041000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 7-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-furyl]methylamino]heptanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-quinazolinyl]-2-furanyl]methylamino]heptanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 7-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]heptanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 7-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]heptanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 7-[[5-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]amino]quinazolin-6-yl]furan-2-yl]methylamino]heptanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]quinazolin-6-yl]-2-furyl]methylamino]enanthic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H36ClFN4O4/c1-2-43-34(42)10-5-3-4-6-17-38-21-28-13-16-32(45-28)25-11-14-31-29(19-25)35(40-23-39-31)41-27-12-15-33(30(36)20-27)44-22-24-8-7-9-26(37)18-24/h7-9,11-16,18-20,23,38H,2-6,10,17,21-22H2,1H3,(H,39,40,41) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VPIKHSTYRUROQR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 630.2409115 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H36ClFN4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 631.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CCCCCCNCC1=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 CCOC(=O)CCCCCCNCC1=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 98.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 630.2409115 45 0 0 0 0 0 0 0 1 -1