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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 73 74 75 76 6.3301 14.1807 6.3301 4.5981 2.866 11.5923 13.3205 9.8222 10.7282 15.0525 19.373 3.732 4.5981 2.866 3.732 5.4641 5.4641 12.4602 11.5884 13.3243 12.4525 2 6.3301 10.7282 14.1846 8.9282 7.1962 8.9282 8.0622 7.1962 9.8222 8.0622 15.9166 16.7846 15.9128 6.3301 17.6487 16.7769 17.6448 18.5089 4.1306 3.3335 4.8101 5.2087 2.654 2.2554 3.3335 4.1306 5.6762 6.0747 5.252 4.8535 12.8606 12.0636 10.9783 11.3742 13.9345 13.5386 12.0522 12.8492 1.69 1.4631 2.31 6.5422 6.9407 8.0622 15.0549 9.815 8.0622 16.787 15.3746 6.9501 6.3301 5.7101 18.1868 16.7745 0.75 -1.7842 2.75 -2.25 -3.25 0.7258 -0.2808 0.7153 2.2708 -0.2875 -2.8042 -1.75 -3.25 -2.25 -3.75 -1.75 -0.75 1.2225 -0.2741 0.7192 -0.7775 -3.75 -0.25 1.2292 -0.7842 1.25 1.25 2.25 0.75 2.25 2.7847 2.75 -0.7908 -0.2942 -1.7908 3.75 -0.7975 -2.2942 -1.7975 -2.3008 -1.275 -1.275 -3.8326 -3.1423 -1.6674 -2.3577 -4.225 -4.225 -2.3326 -1.6423 -0.1674 -0.8577 1.6959 1.699 -0.1641 -0.8559 0.6092 1.301 -1.2509 -1.254 -3.2131 -4.06 -4.2869 -0.8326 -0.1423 0.13 0.3325 3.4046 3.37 0.3258 -2.0988 3.75 4.37 3.75 -0.4896 -2.9141 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 26 26 27 27 28 28 30 33 33 34 35 37 38 24 26 24 31 28 29 29 30 31 32 32 34 35 37 38 39 39 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 846 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371F07BF0000000000000000000000000000000000000003C78B1020000000000B1F400001E00100000000C0CE19E063FD6F7C81400B80734677400A288293122A009D8203EEC988DEEA2C4F9DB963C2AEED61BCAE82FB0D0130E28400102000240005080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-2-yl]piperazine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-2-quinazolinyl]-1-piperazinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-cyanophenyl)-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-2-yl]piperazine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-2-yl]piperazine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-2-yl]piperazine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(4-methylpiperazino)propoxy]quinazolin-2-yl]piperazine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H36N8O3/c1-34-9-11-35(12-10-34)8-3-17-40-27-19-25-23(18-26(27)39-2)21-31-28(33-25)36-13-15-37(16-14-36)29(38)32-24-6-4-22(20-30)5-7-24/h4-7,18-19,21H,3,8-17H2,1-2H3,(H,32,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QARXLBQZRLCTLV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 544.29103704 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H36N8O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 544.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)CCCOC2=C(C=C3C=NC(=NC3=C2)N4CCN(CC4)C(=O)NC5=CC=C(C=C5)C#N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)CCCOC2=C(C=C3C=NC(=NC3=C2)N4CCN(CC4)C(=O)NC5=CC=C(C=C5)C#N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 544.29103704 40 0 0 0 0 0 0 0 1 -1