69689266 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 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 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 24 24 25 25 27 27 28 28 29 31 31 32 33 34 34 35 35 36 38 38 38 39 39 39 36 38 37 39 12 13 16 14 20 52 26 31 26 32 32 66 67 30 10 11 14 15 12 40 41 13 42 43 44 45 46 47 48 49 17 18 19 50 51 21 53 22 54 24 25 26 55 56 23 57 23 58 59 27 30 28 60 29 61 29 62 63 33 34 33 35 36 64 37 65 37 68 69 70 71 72 73 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 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 2 2 10.8603 8.1282 5.5301 6.3961 5.5301 11.8603 9.8602 10.8603 9.3602 11.3603 9.8602 8.9942 9.8602 11.3603 8.9942 10.7263 12.3603 7.2622 8.9942 10.7263 9.8602 12.8603 12.8603 6.3961 13.8603 13.8603 14.3603 12.3603 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 11.8352 11.8352 9.2776 9.9679 9.3928 8.5957 10.7776 11.4679 8.1282 8.4573 11.2632 7.6607 6.8636 8.4573 11.2632 9.8602 12.5503 14.1703 14.1703 14.9803 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 1.5981 0.0981 -1.4019 -4.0981 1.0981 1.0981 0.2321 0.2321 -0.634 1.5981 2.0981 -1.5 2.5981 2.5981 -1.5 1.5981 3.5981 3.5981 4.0981 -2.366 -0.634 1.0981 -2.366 -0.634 -1.5 -3.232 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 -0.1665 0.6306 -0.846 -1.2446 2.073 2.073 -1.712 -2.1106 0.4781 2.2881 2.2881 2.073 2.073 3.9081 3.9081 4.7181 -0.097 -2.903 -0.097 -1.5 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 8 8 8 8 8 8 5 5 6 6 15 15 17 18 19 19 21 22 24 25 27 28 31 31 32 33 34 35 36 26 31 26 32 17 18 21 22 24 25 23 23 27 28 29 29 33 34 33 35 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 804 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C78C1020000000000B1F400001E00100000000E0CC19F0633F6F7C81400B00726626400A288292122A00998A03EEC988DEEA2C4F9DB94342A6EC01BCAE82FB0D0D30FA0400102001240004080020400248000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-phenyl-1-piperidyl]methyl]benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]methyl]-4-phenyl-1-piperidinyl]methyl]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-4-phenylpiperidin-1-yl]methyl]benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-4-phenylpiperidin-1-yl]methyl]benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-phenyl-piperidin-1-yl]methyl]benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-phenyl-piperidino]methyl]benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H34N6O2/c1-38-27-16-25-26(17-28(27)39-2)35-29(36-30(25)33)19-34-21-31(24-10-4-3-5-11-24)12-14-37(15-13-31)20-23-9-7-6-8-22(23)18-32/h3-11,16-17,34H,12-15,19-21H2,1-2H3,(H2,33,35,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VLKLRAYIHCDRAO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 522.27432435 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H34N6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 522.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)CNCC3(CCN(CC3)CC4=CC=CC=C4C#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)CC4=CC=CC=C4C#N)C5=CC=CC=C5)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 522.27432435 39 0 0 0 0 0 0 0 1 -1