69950698 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 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 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 5 6 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 23 23 24 24 25 26 27 27 27 28 28 29 30 31 31 32 32 33 35 35 35 36 36 36 17 57 26 33 35 34 36 13 14 17 15 21 22 22 28 22 29 29 64 65 11 12 15 16 13 37 38 14 39 40 41 42 43 44 45 46 18 19 20 47 23 48 24 49 26 50 51 52 53 54 25 55 25 56 58 27 59 60 61 30 31 30 32 33 62 34 63 34 66 67 68 69 70 71 1 1 2 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 17 1 5 20 47 3 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 9.9942 11.4942 2 2 9.9942 7.2622 5.5301 6.3961 5.5301 8.9942 8.4942 9.9942 8.9942 10.4942 8.1282 8.9942 10.4942 9.8602 8.1282 11.4942 7.2622 6.3961 9.8602 8.1282 8.9942 11.9942 12.9942 4.6641 5.5301 4.6641 3.7702 3.7702 2.8641 2.8641 2.0038 2.0038 8.0193 8.0193 9.8866 10.5768 9.1019 8.4116 10.9692 10.9692 7.7297 8.5267 9.8742 10.3972 7.5913 11.3866 12.0768 7.8822 7.2622 6.6422 10.3972 7.5913 10.3042 8.9942 12.9942 13.6142 12.9942 3.7773 3.7773 6.0671 4.9932 2.6238 2.0062 1.3839 1.3839 2.0062 2.6238 2.954 3.8201 -0.4859 -2.5342 1.222 -0.5101 -0.5101 -2.0101 -3.5101 -0.5101 0.356 -0.5101 1.222 0.356 -1.0101 -1.5101 2.088 -2.0101 -2.0101 2.088 0.4899 -1.0101 -3.0101 -3.0101 -3.5101 2.954 2.954 -1.0101 -2.5101 -2.0101 -0.4754 -2.5447 -0.9892 -2.0309 0.5141 -3.5342 0.7545 -0.0426 -1.1206 -0.7221 1.8326 1.434 -0.0426 0.7545 -1.485 -1.485 2.088 -1.7001 -1.7001 1.4774 1.876 0.4899 1.1099 0.4899 -3.3201 -3.3201 3.491 -4.1301 2.334 2.954 3.574 0.1446 -3.1647 -3.8201 -3.8201 0.5117 1.1341 0.5165 -3.5366 -4.1542 -3.5318 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 16 16 17 18 19 23 24 28 28 29 30 31 32 33 22 28 22 29 18 19 1 23 24 25 25 30 31 30 32 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 712 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000000000000000000000000000000000000003C7881000000000000B1F400001E00100800000E0CE19E0633F6F7481600A803A67264008288292122A00998213EEC988D3EAEC4F9DB84742A6EE01BCAE827B0D0D30FA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]methyl]-4-phenyl-1-piperidyl]-4-hydroxy-butan-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)-methylamino]methyl]-4-phenyl-1-piperidinyl]-4-hydroxy-2-butanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-4-hydroxybutan-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-phenylpiperidin-1-yl]-4-hydroxybutan-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]methyl]-4-phenyl-piperidin-1-yl]-4-oxidanyl-butan-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]methyl]-4-phenyl-piperidino]-4-hydroxy-butan-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H35N5O4/c1-18(33)14-24(34)32-12-10-27(11-13-32,19-8-6-5-7-9-19)17-31(2)26-29-21-16-23(36-4)22(35-3)15-20(21)25(28)30-26/h5-9,15-16,24,34H,10-14,17H2,1-4H3,(H2,28,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XJRLUEXMXXVHCK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 493.26890461 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H35N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 493.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)CC(N1CCC(CC1)(CN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=CC=C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)CC(N1CCC(CC1)(CN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=CC=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 493.26890461 36 1 0 1 0 0 0 0 1 -1