69689027 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 17 17 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 24 24 25 27 27 28 28 29 30 31 31 32 32 33 33 34 34 35 36 36 37 40 40 40 41 41 41 35 39 37 40 38 41 16 17 21 15 22 52 21 60 61 21 27 26 28 26 29 29 67 68 13 14 15 18 16 42 43 17 44 45 46 47 48 49 50 51 19 20 23 53 24 54 26 55 56 25 57 25 58 59 31 32 30 33 30 34 35 62 36 63 37 64 38 65 39 39 66 38 69 70 71 72 73 74 1 1 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 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 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 12.3603 14.3603 2 2 10.8603 8.1282 10.8603 12.3603 5.5301 6.3961 5.5301 9.8602 10.8603 9.3602 8.9942 11.3603 9.8602 9.8602 10.7263 8.9942 11.3603 7.2622 10.7263 8.9942 9.8602 6.3961 12.8603 4.6641 5.5301 4.6641 12.3603 13.8603 3.7702 3.7702 12.8603 14.3603 2.8641 2.8641 13.8603 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 11.2632 8.4573 7.6607 6.8636 11.2632 8.4573 9.8602 10.2403 11.1703 11.7403 14.1703 3.7773 3.7773 14.9803 6.0671 4.9932 2.6238 2.0062 1.3839 1.3839 2.0062 2.6238 -4.5311 -4.5311 2.0552 0.0069 -0.201 1.5311 -1.933 -1.067 2.0311 0.5311 -0.9689 1.5311 1.5311 0.6651 2.0311 0.6651 -0.201 2.5311 3.0311 3.0311 -1.067 2.0311 4.0311 4.0311 4.5311 1.5311 -1.933 1.5311 0.0311 0.5311 -2.799 -1.933 2.0658 -0.0036 -3.6651 -2.799 1.5519 0.5103 -3.6651 3.0552 -0.9931 1.7431 2.1417 1.0636 0.2665 2.506 2.506 0.2665 1.0636 -0.413 -0.8115 0.9111 2.7211 2.7211 2.506 2.506 4.3411 4.3411 5.1511 -1.933 -2.47 -2.799 -1.3961 2.6857 -0.6235 -2.799 -1.2789 -1.2789 3.0528 3.6752 3.0576 -0.9954 -1.6131 -0.9907 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 18 18 19 20 23 24 27 27 28 28 29 30 31 32 33 34 35 36 37 26 28 26 29 19 20 23 24 25 25 31 32 30 33 30 34 35 36 37 38 39 39 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 855 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 00000371F07BB0000600000000000000000000000000000000003C78C1020000000000B1F400001E02100000000E0EC19F2633F6F7C81400A003266264008288292127A0099AE03EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0D30FA0404102020240044080820404048008000000000000 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'-(3,4-dichlorophenyl)-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'-(3,4-dichlorophenyl)-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;-(3,4-dichlorophenyl)-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'-(3,4-dichlorophenyl)-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'-(3,4-dichlorophenyl)-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'-(3,4-dichlorophenyl)-4-phenyl-piperidine-1-carboxamidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H33Cl2N7O2/c1-40-25-15-21-24(16-26(25)41-2)37-27(38-28(21)33)17-35-18-30(19-6-4-3-5-7-19)10-12-39(13-11-30)29(34)36-20-8-9-22(31)23(32)14-20/h3-9,14-16,35H,10-13,17-18H2,1-2H3,(H2,34,36)(H2,33,37,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DCUIMYJHBMRUSV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 593.2072787 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H33Cl2N7O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 594.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)CNCC3(CCN(CC3)C(=NC4=CC(=C(C=C4)Cl)Cl)N)C5=CC=CC=C5)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)CNCC3(CCN(CC3)C(=NC4=CC(=C(C=C4)Cl)Cl)N)C5=CC=CC=C5)N)OC 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 2021.10.14 593.2072787 41 0 0 0 0 0 0 0 1 -1