69690006 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 8 8 8 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 20 22 22 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 30 31 32 32 33 33 34 36 36 36 37 37 37 17 34 36 35 37 14 15 17 13 20 21 17 22 53 21 29 21 30 30 68 69 11 12 13 16 14 38 39 15 40 41 42 43 44 45 46 47 18 19 23 48 24 49 50 51 52 26 27 28 25 54 25 55 56 57 58 59 60 61 62 63 64 65 31 32 31 33 34 66 35 67 35 70 71 72 73 74 75 2 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 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 9.9942 2 2 9.9942 7.2622 11.4942 5.5301 6.3961 5.5301 8.9942 8.4942 9.9942 8.1282 8.9942 10.4942 8.9942 10.4942 9.8602 8.1282 7.2622 6.3961 11.9942 9.8602 8.1282 8.9942 12.4942 12.8603 11.1282 4.6641 5.5301 4.6641 3.7702 3.7702 2.8641 2.8641 2.0038 2.0038 8.0193 8.0193 9.8866 10.5768 7.7297 8.5267 9.1019 8.4116 10.9692 10.9692 10.3972 7.5913 7.8822 7.2622 6.6422 11.8042 10.3972 7.5913 8.9942 13.0312 12.8042 11.9573 12.5503 13.3972 13.1703 11.4382 10.5913 10.8182 3.7773 3.7773 6.0671 4.9932 2.6238 2.0062 1.3839 1.3839 2.0062 2.6238 2.954 -0.4859 -2.5342 1.222 -0.5101 2.088 -0.5101 -2.0101 -3.5101 -0.5101 0.356 -0.5101 -1.0101 1.222 0.356 -1.5101 2.088 -2.0101 -2.0101 0.4899 -1.0101 2.954 -3.0101 -3.0101 -3.5101 3.8201 2.454 3.454 -1.0101 -2.5101 -2.0101 -0.4754 -2.5447 -0.9892 -2.0309 0.5141 -3.5342 0.7545 -0.0426 -1.1206 -0.7221 -1.485 -1.485 1.8326 1.434 -0.0426 0.7545 -1.7001 -1.7001 0.4899 1.1099 0.4899 1.5511 -3.3201 -3.3201 -4.1301 3.5101 4.357 4.1301 1.9171 2.144 2.991 3.991 3.764 2.9171 0.1446 -3.1647 -3.8201 -3.8201 0.5117 1.1341 0.5165 -3.5366 -4.1542 -3.5318 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 16 16 18 19 23 24 29 29 30 31 32 33 34 21 29 21 30 18 19 23 24 25 25 31 32 31 33 34 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 747 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000E8CC19E0633F6F7C81400A803266274008288292122A00998203EEC988D2EA2C4F9DB84342A6ED61BCAE827B0D0D30FA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]methyl]-N-tert-butyl-4-phenyl-piperidine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)-methylamino]methyl]-N-tert-butyl-4-phenyl-1-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-<I>N</I>-<I>tert</I>-butyl-4-phenylpiperidine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-N-tert-butyl-4-phenylpiperidine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]methyl]-N-tert-butyl-4-phenyl-piperidine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]methyl]-N-tert-butyl-4-phenyl-piperidine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H38N6O3/c1-27(2,3)32-26(35)34-14-12-28(13-15-34,19-10-8-7-9-11-19)18-33(4)25-30-21-17-23(37-6)22(36-5)16-20(21)24(29)31-25/h7-11,16-17H,12-15,18H2,1-6H3,(H,32,35)(H2,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UQBCFMNXZAPQJB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.30053910 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H38N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)N1CCC(CC1)(CN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)N1CCC(CC1)(CN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.30053910 37 0 0 0 0 0 0 0 1 -1