22997425 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 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 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 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 15 15 16 17 17 18 20 20 21 21 22 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 18 26 19 28 7 8 11 9 10 12 11 16 14 16 9 29 30 10 31 32 33 34 35 36 13 37 38 39 14 15 17 18 40 20 19 41 19 21 22 23 42 24 43 25 44 25 45 27 46 47 48 49 50 51 52 53 54 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 2 2 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 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 2.868 2.868 6.3981 6.3981 7.2641 6.3981 7.2641 5.532 7.2641 5.532 6.3981 6.3981 5.532 5.532 4.6381 7.2641 4.6381 3.732 3.732 8.1301 8.1301 8.9962 8.9962 9.8622 9.8622 2 10.7282 2.8718 7.8747 7.4762 5.32 4.9215 7.4762 7.8747 4.9215 5.32 5.7781 6.3981 7.0181 4.6453 4.6453 7.5932 8.9962 8.9962 10.3991 2.3079 1.4619 1.6921 11.0382 11.2651 10.4182 3.4918 2.8742 2.2518 0.2258 2.2742 -0.75 -2.75 0.75 2.25 -1.25 -1.25 -2.25 -2.25 0.25 -3.75 0.75 1.75 0.2153 1.75 2.2847 0.7292 1.7708 2.25 3.25 1.75 3.75 2.25 3.25 0.7225 3.75 3.2741 -1.3577 -0.6674 -0.6674 -1.3577 -2.8326 -2.1423 -2.1423 -2.8326 -3.75 -4.37 -3.75 -0.4046 2.9046 3.56 1.13 4.37 1.94 1.2606 1.0304 0.1844 3.2131 4.06 4.2869 3.2718 3.8941 3.2765 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 11 13 13 14 15 17 18 20 20 21 22 23 24 11 16 14 16 13 14 15 17 18 19 19 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 491 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00000000000C0CC19F0633F6F7081400A003266264008288292122A00998203EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0130E6040010200024000C080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-2-(p-tolyl)quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-2-(4-methylphenyl)-4-(4-methyl-1-piperazinyl)quinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)quinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)quinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-4-(4-methylpiperazino)-2-(p-tolyl)quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H26N4O2/c1-15-5-7-16(8-6-15)21-23-18-14-20(28-4)19(27-3)13-17(18)22(24-21)26-11-9-25(2)10-12-26/h5-8,13-14H,9-12H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BAUUUJIWUDGRCZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.20557608 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H26N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=NC3=CC(=C(C=C3C(=N2)N4CCN(CC4)C)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=NC3=CC(=C(C=C3C(=N2)N4CCN(CC4)C)OC)OC 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 2021.10.14 378.20557608 28 0 0 0 0 0 0 0 1 -1