69951017 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 27 28 28 29 30 31 31 32 32 33 33 34 34 35 36 38 38 38 39 39 39 20 21 22 36 38 37 39 12 18 19 16 17 22 15 23 58 22 25 61 24 28 24 29 29 69 70 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 24 59 60 26 27 31 62 32 63 30 33 30 34 35 64 35 65 36 66 37 67 68 37 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 1 2 1 1 2 1 2 2 1 1 1 1 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 76 9.8602 10.8603 2 2 9.8602 10.8603 8.1282 12.3603 5.5301 6.3961 5.5301 9.8602 10.8603 9.3602 8.9942 11.3603 9.8602 8.9942 10.7263 8.9942 10.7263 11.3603 7.2622 6.3961 12.8603 12.3603 13.8603 4.6641 5.5301 4.6641 12.8603 14.3603 3.7702 3.7702 13.8603 2.8641 2.8641 2.0038 2.0038 11.4429 10.7526 8.8853 8.8853 9.3928 8.5957 11.8352 11.8352 9.2776 9.9679 8.3836 8.7822 10.9383 11.3369 8.7822 8.3836 11.3369 10.9383 8.1282 7.6607 6.8636 12.6703 11.7403 14.1703 12.5503 14.9803 3.7773 3.7773 14.1703 6.0671 4.9932 2.6238 2.0062 1.3839 1.3839 2.0062 2.6238 4.0981 -2.366 1.6222 -0.4261 2.0981 -0.634 1.0981 -1.5 1.5981 0.0981 -1.4019 1.0981 1.0981 0.2321 1.5981 0.2321 -0.634 2.5981 2.5981 3.5981 3.5981 -1.5 1.5981 1.0981 -2.366 -3.232 -2.366 1.0981 -0.4019 0.0981 -4.0981 -3.232 1.6327 -0.4366 -4.0981 1.1189 0.0773 2.6222 -1.4261 1.3101 1.7087 0.6306 -0.1665 2.073 2.073 -0.1665 0.6306 -0.846 -1.2446 2.7057 2.0155 2.0155 2.7057 4.1807 3.4904 3.4904 4.1807 0.4781 2.073 2.073 -0.9631 -3.232 -1.8291 -4.635 -3.232 2.2527 -1.0565 -4.635 -1.7119 -1.7119 2.6198 3.2422 2.6246 -1.4285 -2.0461 -1.4237 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 25 25 26 27 28 28 29 30 31 32 33 34 36 24 28 24 29 26 27 31 32 30 33 30 34 35 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 771 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000000000000000000000000000000000000003C78B1020000000000B1F400001E00100000000C8CE19F0633F6F7C81400A803266274008288292122A00998A03EEC988F6EA2C4F9DB97342A6ED61BDAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-morpholino-N-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]-4-(4-morpholinyl)-N-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]-4-morpholin-4-yl-<I>N</I>-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]-4-morpholin-4-yl-N-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)methylamino]methyl]-4-morpholin-4-yl-N-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)methylamino]methyl]-4-morpholino-N-phenyl-piperidine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H37N7O4/c1-37-23-16-21-22(17-24(23)38-2)32-25(33-26(21)29)18-30-19-28(35-12-14-39-15-13-35)8-10-34(11-9-28)27(36)31-20-6-4-3-5-7-20/h3-7,16-17,30H,8-15,18-19H2,1-2H3,(H,31,36)(H2,29,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OLFBSKZTAIACNP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.29070269 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H37N7O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)CNCC3(CCN(CC3)C(=O)NC4=CC=CC=C4)N5CCOCC5)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)CNCC3(CCN(CC3)C(=O)NC4=CC=CC=C4)N5CCOCC5)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.29070269 39 0 0 0 0 0 0 0 1 -1