69051918 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 9 8 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 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 25 25 26 27 27 28 28 29 30 31 32 32 32 33 33 34 34 34 35 35 36 36 37 38 38 39 37 14 15 17 18 21 32 30 33 29 34 11 12 13 24 25 56 22 26 24 26 14 40 41 15 42 43 16 44 45 46 47 48 49 17 50 51 52 53 19 21 20 54 22 24 23 23 55 27 28 57 29 58 31 59 30 31 60 61 62 63 35 36 64 65 66 37 67 38 68 39 39 69 70 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 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 17.5812 2 7.1962 7.1962 14.1174 12.3739 3.732 10.6766 10.6882 11.5942 3.732 2.866 4.5981 2.866 2 5.4641 6.3301 8.0622 8.9282 9.7942 8.0622 9.7942 8.9282 10.6882 11.5368 11.5942 11.5252 12.4085 12.3854 13.2572 13.2687 7.1962 14.9891 11.5021 15.8493 15.0007 16.721 15.8724 16.7326 3.9441 4.3426 3.2646 2.4675 4.9966 4.1996 2.4675 3.2646 1.788 1.3894 5.0656 5.8626 6.7287 5.9316 8.9282 8.9282 10.1361 12.13 10.9847 12.4157 13.8092 7.8162 7.1962 6.5762 11.1983 10.9616 11.8059 15.8421 14.4673 15.8796 17.2731 -2.3424 -0.2278 0.7722 2.7722 -2.3023 -3.2822 0.7722 -0.2624 2.8068 1.2514 -0.2278 1.2722 1.2722 -0.7278 0.7722 0.7722 1.2722 1.2722 0.7722 1.2722 2.2722 2.2722 2.7722 0.7375 -0.7724 2.293 -1.7723 -0.2824 -2.2823 -1.7924 -0.7924 3.7722 -1.8124 -3.7722 -2.3224 -0.8124 -1.8324 -0.3225 -0.8325 -0.8104 -0.1202 1.7471 1.7471 1.7471 1.7471 -1.2028 -1.2028 1.3548 0.6645 0.2972 0.2972 1.7471 1.7471 0.1522 3.3922 -0.5662 2.6051 -2.0761 0.3375 -0.4886 3.7722 4.3922 3.7722 -3.2317 -4.076 -4.3127 -2.9423 -0.4963 0.2975 -0.5287 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 18 18 19 20 20 21 22 25 25 27 28 29 30 33 33 35 36 37 38 22 26 24 26 19 21 20 22 24 23 23 27 28 29 31 30 31 35 36 37 38 39 39 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 719 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 1 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 00000371E07BB9000000000000000000000000000000000000003C78C1020000000000B1F400001F00100000000C0CE19E0E37F6F7C81400A003266364008288293122A009D8203EEC988F2EE2C4F9DB873C2AEED01BDAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(3-fluorophenoxy)-3-methoxy-phenyl]-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(3-fluorophenoxy)-3-methoxyphenyl]-7-methoxy-6-[3-(4-morpholinyl)propoxy]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-(3-fluorophenoxy)-3-methoxyphenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(3-fluorophenoxy)-3-methoxyphenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(3-fluoranylphenoxy)-3-methoxy-phenyl]-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(3-fluorophenoxy)-3-methoxy-phenyl]-[7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H31FN4O5/c1-35-26-16-21(7-8-25(26)39-22-6-3-5-20(30)15-22)33-29-23-17-28(27(36-2)18-24(23)31-19-32-29)38-12-4-9-34-10-13-37-14-11-34/h3,5-8,15-19H,4,9-14H2,1-2H3,(H,31,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KSUOMLVSVWKTAW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 534.22784826 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H31FN4O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 534.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)NC2=NC=NC3=CC(=C(C=C32)OCCCN4CCOCC4)OC)OC5=CC(=CC=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)NC2=NC=NC3=CC(=C(C=C32)OCCCN4CCOCC4)OC)OC5=CC(=CC=C5)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 534.22784826 39 0 0 0 0 0 0 0 1 -1