56593274 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 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 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 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 19 20 20 21 21 21 22 22 23 23 24 24 25 26 26 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 17 31 25 32 27 33 9 10 13 11 12 14 13 19 16 19 23 29 30 11 34 35 12 36 37 38 39 40 41 15 17 18 16 20 22 24 26 42 21 25 43 23 44 45 27 46 47 48 28 49 27 28 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 1 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 1 1 1 1 1 2 1 2 2 2 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 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 4.666 2.868 2.868 6.3981 6.3981 7.2641 6.3981 8.9962 7.2641 5.532 7.2641 5.532 6.3981 6.3981 5.532 5.532 5.532 7.2641 7.2641 4.6381 8.1301 4.6381 8.1301 5.532 3.732 7.2641 3.732 6.3981 8.9962 9.8622 3.8 2 2.8718 7.8747 7.4762 5.32 4.9215 7.4762 7.8747 4.9215 5.32 7.801 4.6453 8.3422 8.7407 4.6453 7.9181 7.5195 4.9951 7.801 6.3981 9.6162 8.9962 8.3762 9.5522 10.3991 10.1722 3.49 3.2631 4.11 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 -3.25 0.7258 2.7742 -0.25 -2.25 1.25 2.75 4.25 -0.75 -0.75 -1.75 -1.75 0.75 -3.25 1.25 2.25 -3.75 -3.75 2.25 0.7153 2.75 2.7847 3.75 -4.75 1.2292 -4.75 2.2708 -5.25 5.25 3.75 -3.75 1.2225 3.7741 -0.8577 -0.1674 -0.1674 -0.8577 -2.3326 -1.6423 -1.6423 -2.3326 -3.44 0.0954 2.1674 2.8577 3.4046 4.3326 3.6423 -5.06 -5.06 -5.87 5.25 5.87 5.25 3.2131 3.44 4.2869 -3.2131 -4.06 -4.2869 1.7606 1.5304 0.6844 3.7718 4.3941 3.7765 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 13 14 14 15 15 16 17 18 20 22 24 25 26 13 19 16 19 15 17 18 16 20 22 24 26 25 27 28 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 588 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00000000000C0CC19F0633F6F7081400A003266264008288292122A00998203FEC988F6EA2C4F9DB95342A6EC01BDAE827B0D0130E2040010200025000408002040004A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]-N,N-dimethyl-ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6,7-dimethoxy-4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-quinazolinyl]-N,N-dimethylethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]-<I>N</I>,<I>N</I>-dimethylethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]-N,N-dimethylethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]-N,N-dimethyl-ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazino]quinazolin-2-yl]ethyl-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H33N5O3/c1-28(2)11-10-24-26-19-17-23(33-5)22(32-4)16-18(19)25(27-24)30-14-12-29(13-15-30)20-8-6-7-9-21(20)31-3/h6-9,16-17H,10-15H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RRQMTTVLMMRAEF-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 2021.10.14 451.25833993 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H33N5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CCC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.25833993 33 0 0 0 0 0 0 0 1 -1