69951018 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 8 8 8 8 7 7 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 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 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 23 23 23 25 25 26 26 27 28 29 29 30 30 31 31 32 32 33 35 35 36 36 37 38 38 38 39 39 39 20 21 22 33 38 34 39 12 18 19 16 17 22 15 23 24 22 25 61 24 26 24 27 27 66 67 13 14 15 16 40 41 17 42 43 44 45 46 47 48 49 20 50 51 21 52 53 54 55 56 57 58 59 60 29 30 28 31 28 32 35 62 36 63 33 64 34 65 34 37 68 37 69 70 71 72 73 74 75 76 1 1 2 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 8.9942 9.9942 2 2 8.9942 9.9942 7.2622 11.4942 5.5301 6.3961 5.5301 8.9942 9.9942 8.4942 8.1282 10.4942 8.9942 8.1282 9.8602 8.1282 9.8602 10.4942 7.2622 6.3961 11.9942 4.6641 5.5301 4.6641 12.9942 11.4942 3.7702 3.7702 2.8641 2.8641 13.4942 11.9942 12.9942 2.0038 2.0038 9.8866 10.5768 8.0193 8.0193 7.7297 8.5267 10.9692 10.9692 9.1019 8.4116 7.9162 7.5176 10.4708 10.0723 7.5176 7.9162 10.0723 10.4708 7.8822 7.2622 6.6422 11.8042 13.3042 10.8742 3.7773 3.7773 6.0671 4.9932 14.1142 11.6842 13.3042 2.6238 2.0062 1.3839 1.3839 2.0062 2.6238 -3.9431 2.521 -0.9189 -2.9672 -1.9431 0.789 -0.9431 1.655 -0.9431 -2.4431 -3.9431 -0.9431 -0.9431 -0.0771 -1.4431 -0.0771 0.789 -2.4431 -2.4431 -3.4431 -3.4431 1.655 0.0569 -1.4431 2.521 -1.4431 -2.9431 -2.4431 2.521 3.387 -0.9084 -2.9777 -1.4223 -2.4639 3.387 4.2531 4.2531 0.0811 -3.9672 -1.5537 -1.1551 0.3215 -0.4756 -1.918 -1.918 -0.4756 0.3215 1.3996 1.001 -1.8605 -2.5507 -2.5507 -1.8605 -3.3354 -4.0257 -4.0257 -3.3354 0.0569 0.6769 0.0569 1.1181 1.9841 3.387 -0.2885 -3.5977 -4.2531 -4.2531 3.387 4.79 4.79 0.0787 0.7011 0.0835 -3.9696 -4.5872 -3.9648 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 25 25 26 26 27 28 29 30 31 32 33 35 36 24 26 24 27 29 30 28 31 28 32 35 36 33 34 34 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 786 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB8000000000000000000000000000000000000003C78B1020000000000B1F400001E00100000000C8CE19E0633F6F7C81400A803266274008288292122A00998203EEC988F6EA2C4F9DB97342A6ED61BDAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]methyl]-4-morpholino-N-phenyl-piperidine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)-methylamino]methyl]-4-(4-morpholinyl)-N-phenyl-1-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-morpholin-4-yl-<I>N</I>-phenylpiperidine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-4-morpholin-4-yl-N-phenylpiperidine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]methyl]-4-morpholin-4-yl-N-phenyl-piperidine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]methyl]-4-morpholino-N-phenyl-piperidine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H37N7O4/c1-33(26-31-22-18-24(38-3)23(37-2)17-21(22)25(29)32-26)19-28(35-13-15-39-16-14-35)9-11-34(12-10-28)27(36)30-20-7-5-4-6-8-20/h4-8,17-18H,9-16,19H2,1-3H3,(H,30,36)(H2,29,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HJCJTCBDKFALAT-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 2021.10.14 535.29070269 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H37N7O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 535.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC1(CCN(CC1)C(=O)NC2=CC=CC=C2)N3CCOCC3)C4=NC5=CC(=C(C=C5C(=N4)N)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC1(CCN(CC1)C(=O)NC2=CC=CC=C2)N3CCOCC3)C4=NC5=CC(=C(C=C5C(=N4)N)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 535.29070269 39 0 0 0 0 0 0 0 1 -1