69689654 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 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 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 3 4 4 4 5 5 5 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 17 17 18 18 20 20 20 21 21 22 22 23 25 25 25 26 26 26 27 27 28 29 30 30 31 31 32 34 34 34 35 35 35 32 34 33 35 14 15 19 13 20 46 19 54 55 19 25 24 27 24 28 28 63 64 11 12 13 16 14 36 37 15 38 39 40 41 42 43 44 45 17 18 21 47 22 48 24 49 50 23 51 23 52 53 26 56 57 58 59 60 29 30 29 31 32 61 33 62 33 65 66 67 68 69 70 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 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 2 2 10.8603 8.1282 12.3603 10.8603 5.5301 6.3961 5.5301 9.8602 10.8603 9.3602 8.9942 11.3603 9.8602 9.8602 8.9942 10.7263 11.3603 7.2622 8.9942 10.7263 9.8602 6.3961 11.3603 10.8603 4.6641 5.5301 4.6641 3.7702 3.7702 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 8.1282 8.4573 11.2632 7.6607 6.8636 8.4573 11.2632 9.8602 12.6703 12.6703 11.8352 11.8352 10.3233 10.5503 11.3972 3.7773 3.7773 6.0671 4.9932 2.6238 2.0062 1.3839 1.3839 2.0062 2.6238 1.6222 -0.4261 -0.634 1.0981 -1.5 -2.366 1.5981 0.0981 -1.4019 1.0981 1.0981 0.2321 1.5981 0.2321 -0.634 2.0981 2.5981 2.5981 -1.5 1.5981 3.5981 3.5981 4.0981 1.0981 -3.232 -4.0981 1.0981 -0.4019 0.0981 1.6327 -0.4366 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 0.4781 2.2881 2.2881 2.073 2.073 3.9081 3.9081 4.7181 -2.0369 -0.9631 -3.6306 -2.8335 -3.7881 -4.635 -4.4081 2.2527 -1.0565 -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 7 7 8 8 16 16 17 18 21 22 27 27 28 29 30 31 32 24 27 24 28 17 18 21 22 23 23 29 30 29 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 679 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000E0CC19F0633F6F7C81400A003266264008288292122A00998A03EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0D30FA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-N'-ethyl-4-phenyl-piperidine-1-carboxamidine 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]-N'-ethyl-4-phenyl-1-piperidinecarboximidamide 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]-<I>N</I>&apos;-ethyl-4-phenylpiperidine-1-carboximidamide 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]-N'-ethyl-4-phenylpiperidine-1-carboximidamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-N'-ethyl-4-phenyl-piperidine-1-carboximidamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-N'-ethyl-4-phenyl-piperidine-1-carboxamidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H35N7O2/c1-4-30-25(28)33-12-10-26(11-13-33,18-8-6-5-7-9-18)17-29-16-23-31-20-15-22(35-3)21(34-2)14-19(20)24(27)32-23/h5-9,14-15,29H,4,10-13,16-17H2,1-3H3,(H2,28,30)(H2,27,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VEWQMBIHVHZDAD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.28522338 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H35N7O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN=C(N)N1CCC(CC1)(CNCC2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN=C(N)N1CCC(CC1)(CNCC2=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 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.28522338 35 0 0 0 0 0 0 0 1 -1