69006482 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 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 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 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 17 18 18 19 19 21 22 22 22 23 24 24 24 25 25 26 26 27 27 28 29 29 32 33 33 33 34 34 35 35 36 36 37 37 37 38 39 39 40 41 41 41 31 38 12 14 29 33 30 37 30 15 22 50 20 25 54 17 28 20 28 12 16 19 18 16 17 20 15 21 42 43 44 23 21 45 23 46 47 24 48 49 51 30 52 53 26 27 31 55 32 56 57 31 32 58 34 59 60 35 36 38 61 39 62 41 63 64 40 40 65 66 67 68 69 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 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 13.8654 19.9445 8.5832 15.6089 3.4013 4.9836 6.2038 12.1682 12.1797 13.0858 9.5537 8.6877 11.2858 7.605 7.1983 10.4198 11.2858 7.7742 9.5537 12.1797 7.105 5.797 10.4198 4.8025 13.0284 13.0168 13.9001 13.0858 14.7487 4.3958 13.877 14.7603 16.4807 17.3408 18.2126 17.3293 2.9945 19.0728 18.1895 19.0612 2 7.155 7.7999 10.4198 7.6453 9.0168 6.4884 5.7538 6.3986 5.8393 10.4198 4.8458 4.2009 11.6277 12.4763 13.9073 13.6215 15.3008 16.8847 16.0876 18.2198 16.7888 2.9513 3.5961 18.1823 19.5945 1.9352 1.3834 2.0648 -2.4344 -1.0046 0.6255 -1.4545 -2.6366 -3.3411 -0.6005 0.5854 3.6547 2.0992 2.12 1.62 2.12 0.4176 -0.4959 1.62 3.12 2.0268 3.12 1.5854 1.2836 -1.514 3.62 -1.6186 0.0755 -0.9245 0.5654 3.1408 -0.9445 -2.5321 -1.4344 0.0554 -0.9645 -1.4745 -0.9846 -2.4744 -3.5502 -1.4945 -2.9844 -2.4945 -3.6547 -1.1144 -0.6459 1 2.6332 3.43 1.3484 -2.1325 -1.664 -0.0989 4.24 -1.0001 -1.4686 0.2817 -1.2282 1.1854 3.4529 0.3592 -0.4942 -0.485 -0.3646 -2.7782 -4.1687 -3.7002 -3.6044 -2.8107 -3.0381 -3.7195 -4.2713 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 11 11 12 13 13 13 14 17 18 19 25 25 26 27 29 29 34 34 35 36 38 39 12 14 17 28 20 28 16 19 18 16 17 20 21 23 21 23 26 27 31 32 31 32 35 36 38 39 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 814 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9000400000000000000000000000001200000003C60C1000000000000B1FC00001F02100000000C0EE19E2E37FEF6C81440A803A6F36C008288293527E009D8A1BE6FD88E2EFBC5FFFB873D28EED013D8E9A7B8D9F39E08400200020208001080040004041000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-furyl]methylamino]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-quinazolinyl]-2-furanyl]methylamino]propanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[[5-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]amino]quinazolin-6-yl]furan-2-yl]methylamino]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]quinazolin-6-yl]-2-furyl]methylamino]propionic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H28ClFN4O4/c1-2-39-30(38)12-13-34-17-24-8-11-28(41-24)21-6-9-27-25(15-21)31(36-19-35-27)37-23-7-10-29(26(32)16-23)40-18-20-4-3-5-22(33)14-20/h3-11,14-16,19,34H,2,12-13,17-18H2,1H3,(H,35,36,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LHZCYKCKYYSLIJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 574.1783112 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H28ClFN4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 575.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=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 CCOC(=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 98.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 574.1783112 41 0 0 0 0 0 0 0 1 -1