5170668 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 17 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 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 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 23 23 24 25 27 27 28 28 29 29 30 30 31 31 32 32 32 33 34 34 34 22 24 32 26 34 8 9 13 10 11 12 13 20 17 20 10 35 36 11 37 38 39 40 41 42 15 16 14 17 18 19 21 22 43 23 24 44 25 45 27 46 47 48 25 26 49 26 50 28 29 30 51 31 52 33 53 33 54 55 56 57 58 59 60 61 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 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 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 8.1301 2.868 2.868 6.3981 6.3981 7.2641 6.3981 5.532 7.2641 5.532 7.2641 6.3981 6.3981 5.532 5.532 7.2641 5.532 4.6381 5.532 7.2641 4.666 7.2641 4.6381 3.732 6.3981 3.732 8.1301 8.9962 8.1301 9.8622 8.9962 2 9.8622 2.8718 5.32 4.9215 7.8747 7.4762 4.9215 5.32 7.4762 7.8747 7.801 4.6453 4.9951 4.976 4.1291 4.356 4.6453 6.3981 8.9962 7.5932 10.3991 8.9962 2.3079 1.4619 1.6921 10.3991 3.4918 2.8742 2.2518 -4.75 1.2259 3.2742 0.25 -1.75 1.75 3.25 -0.25 -0.25 -1.25 -1.25 -2.75 1.25 1.75 -3.25 -3.25 2.75 1.2153 -4.25 2.75 -2.75 -4.25 3.2847 1.7292 -4.75 2.7708 3.25 2.75 4.25 3.25 4.75 1.7225 4.25 4.2741 0.3326 -0.3577 -0.3577 0.3326 -1.1423 -1.8326 -1.8326 -1.1423 -2.94 0.5954 -4.56 -2.2131 -2.44 -3.2869 3.9046 -5.37 2.13 4.56 2.94 5.37 2.2606 2.0304 1.1844 4.56 4.2718 4.8941 4.2765 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 12 12 13 14 14 15 16 17 18 19 22 23 24 27 27 28 29 30 31 13 20 17 20 15 16 14 17 18 19 22 23 24 25 25 26 26 28 29 30 31 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 642 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000400000000000000000000000000000000003C78C1020000000000B1F400001E02000000000C0EC19F2633F6F7081400A003266264008288292127A00998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E24400102020240004880020404048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-6,7-dimethoxy-2-phenyl-quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-6,7-dimethoxy-2-phenylquinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethoxy-2-phenylquinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethoxy-2-phenylquinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]-6,7-dimethoxy-2-phenyl-quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(5-chloro-2-methyl-phenyl)piperazino]-6,7-dimethoxy-2-phenyl-quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H27ClN4O2/c1-18-9-10-20(28)15-23(18)31-11-13-32(14-12-31)27-21-16-24(33-2)25(34-3)17-22(21)29-26(30-27)19-7-5-4-6-8-19/h4-10,15-17H,11-14H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WVAXMXKQPZAGCE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 474.1822538 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H27ClN4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)Cl)N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C=C(C=C1)Cl)N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 474.1822538 34 0 0 0 0 0 0 0 1 -1