69692789 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 17 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 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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 27 29 30 31 31 32 32 33 33 35 35 35 36 37 37 37 38 38 38 30 21 35 26 37 13 14 17 25 34 28 34 28 60 61 34 38 69 10 11 12 15 13 39 40 14 41 42 16 43 44 45 46 47 48 18 19 20 21 22 49 50 23 51 24 52 25 28 26 30 31 27 53 27 54 29 29 55 56 32 33 57 36 58 36 59 62 63 64 65 66 67 68 70 71 72 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 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 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 70 71 72 5 6.134 6.134 5 9.626 10.5321 10.116 11.3962 7 6.5 6.5 7.866 5.5 5.5 7.5 7.866 4 7 8.5 8.732 7 3.5 7.5 9 8.732 7 8.5 9.626 7.866 4 2.5 3.5 2 10.5321 5.268 2.5 6.134 11.3923 6.3923 7.0826 7.0826 6.3923 8.0781 8.4766 4.9174 5.6077 5.6077 4.9174 4.1077 3.4174 6.38 8.81 7.19 9.62 8.81 7.866 2.19 3.81 1.38 10.7359 9.7998 5.578 4.731 4.958 2.19 6.754 6.134 5.514 11.9343 12.0123 11.3899 10.7723 -2.6951 0.537 2.537 -0.963 2.5716 1.0162 -0.3694 2.5611 -0.963 -1.8291 -0.097 -0.463 -1.8291 -0.097 -1.8291 0.537 -0.963 -2.6951 -1.8291 1.037 1.037 -1.8291 -3.5611 -2.6951 2.037 2.037 -3.5611 0.5023 2.537 -2.6951 -1.8291 -3.5611 -2.6951 2.0578 1.037 -3.5611 3.537 3.5611 -2.4396 -2.0411 0.115 0.5136 -1.0456 -0.3554 -2.0411 -2.4396 0.5136 0.115 -0.3525 -0.751 -2.6951 -1.2921 -4.098 -2.6951 -4.098 3.157 -1.2921 -4.098 -2.6951 -0.3766 -0.9028 1.5739 1.347 0.5 -4.098 3.537 4.157 3.537 2.2532 3.5635 4.1811 3.5587 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 15 15 16 16 18 19 20 20 21 22 22 23 24 25 26 30 31 32 33 25 34 28 34 18 19 20 21 23 24 25 28 26 30 31 27 27 29 29 32 33 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 731 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000400000000000000000000000000000000003C78C1020000000000B1F400001E02100000000E0EC19E2633F6F7C81400A003266264008288292127A00998A03EEE988D2E22C5FBDB84342A6EC01BCAE827B0D0F30FA0400142001B40004080028400368000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-[(2-chlorophenyl)methyl]-4-phenyl-4-piperidyl]methyl]-6,7-dimethoxy-N2-methyl-quinazoline-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-[(2-chlorophenyl)methyl]-4-phenyl-4-piperidinyl]methyl]-6,7-dimethoxy-N2-methylquinazoline-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-[(2-chlorophenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-<I>N</I>-methylquinazoline-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-[(2-chlorophenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-[(2-chlorophenyl)methyl]-4-phenyl-piperidin-4-yl]methyl]-6,7-dimethoxy-N2-methyl-quinazoline-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-amino-5-[[1-(2-chlorobenzyl)-4-phenyl-4-piperidyl]methyl]-6,7-dimethoxy-quinazolin-2-yl]-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H34ClN5O2/c1-33-29-34-24-17-25(37-2)27(38-3)22(26(24)28(32)35-29)18-30(21-10-5-4-6-11-21)13-15-36(16-14-30)19-20-9-7-8-12-23(20)31/h4-12,17H,13-16,18-19H2,1-3H3,(H3,32,33,34,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PFZYVJSAOIGYGR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 531.2401030 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H34ClN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC1=NC2=CC(=C(C(=C2C(=N1)N)CC3(CCN(CC3)CC4=CC=CC=C4Cl)C5=CC=CC=C5)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC1=NC2=CC(=C(C(=C2C(=N1)N)CC3(CCN(CC3)CC4=CC=CC=C4Cl)C5=CC=CC=C5)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 531.2401030 38 0 0 0 0 0 0 0 1 -1