70876022 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 17 9 8 8 8 8 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 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 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 31 32 33 33 34 34 35 36 37 38 38 40 40 40 37 39 18 19 23 24 26 29 32 40 12 14 15 17 20 21 16 25 27 25 36 31 36 13 41 42 16 43 44 18 45 46 19 47 48 49 50 22 51 52 53 54 55 56 23 57 58 24 59 60 26 61 62 63 64 65 66 28 67 68 33 34 30 31 30 32 69 35 35 37 70 38 71 72 73 39 39 74 75 76 77 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 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 70 71 72 73 74 75 76 77 12.3739 14.1174 8.8869 2 7.1962 7.1962 8.91 3.732 10.6766 11.5942 10.6882 8.9216 9.7933 8.0382 9.7702 9.8049 4.5981 8.0267 9.7586 2.866 3.732 5.4641 2 2.866 10.6882 6.3301 11.5368 9.7942 8.0622 8.9282 9.7942 8.0622 11.5252 12.4085 8.9282 11.5942 12.3854 13.2687 13.2572 7.1962 8.7162 8.3098 9.9986 10.4051 7.8329 7.4264 10.3795 9.9889 9.5996 9.1931 4.9966 4.1996 7.4174 7.8079 9.9639 10.3704 3.2646 2.4675 3.9441 4.3426 5.0656 5.8626 1.788 1.3894 2.4675 3.2646 6.7287 5.9316 8.9282 10.9847 12.4157 8.9282 12.13 13.8092 7.8162 7.1962 6.5762 -2.5473 -1.5674 -4.5071 0.5071 1.5071 3.5071 -2.5072 1.5071 0.4725 1.9863 3.5418 -1.5073 -1.0174 -2.9972 -3.0172 -0.0174 2.0071 -3.9971 -4.0172 2.0071 0.5071 1.5071 1.5071 0.0071 1.4724 2.0071 -0.0375 2.0071 2.0071 1.5071 3.0071 3.0071 -1.0374 0.4525 3.5071 3.0279 -1.5474 -0.0575 -1.0574 4.5071 -0.9223 -1.6079 -1.6024 -0.9168 -2.4122 -3.0978 -3.1319 -2.4371 0.5676 -0.118 2.4821 2.4821 -3.8824 -4.5772 -4.6022 -3.9166 2.4821 2.4821 -0.0755 0.6148 1.0322 1.0322 2.0897 1.3994 -0.4678 -0.4678 2.4821 2.4821 0.8871 -1.3412 1.0724 4.1271 3.34 0.2463 4.5071 5.1271 4.5071 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 25 27 27 28 28 29 29 31 32 33 34 37 38 25 36 31 36 28 33 34 30 31 30 32 35 35 37 38 39 39 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 735 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB9000400000000000000000000000000000000003C78B1020000000000B1F400001F02000000000C0EE19E2E37F6F7081400A003266364008288293127A009D8203EEE988F2EE2C5FBDB873C2AEEC01BDAE827B0D0130E20400102020240004080020404048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)-N-(3-morpholinopropyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-N-[3-(4-morpholinyl)propyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)-<I>N</I>-(3-morpholin-4-ylpropyl)quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-chloranyl-4-fluoranyl-phenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-chloro-4-fluoro-phenyl)-[7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-yl]-(3-morpholinopropyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H37ClFN5O4/c1-37-27-20-26-23(19-28(27)40-13-3-7-35-11-16-39-17-12-35)29(33-21-32-26)36(22-4-5-25(31)24(30)18-22)8-2-6-34-9-14-38-15-10-34/h4-5,18-21H,2-3,6-17H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MCDVSKSUNKYMRM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 573.2518105 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H37ClFN5O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 574.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)N=CN=C2N(CCCN3CCOCC3)C4=CC(=C(C=C4)F)Cl)OCCCN5CCOCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)N=CN=C2N(CCCN3CCOCC3)C4=CC(=C(C=C4)F)Cl)OCCCN5CCOCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 573.2518105 40 0 0 0 0 0 0 0 1 -1