69872368 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 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 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 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 24 24 26 27 28 29 30 31 31 32 32 32 33 33 34 34 35 35 36 36 37 37 38 39 39 39 17 24 27 32 25 35 39 12 15 48 18 19 22 20 21 25 22 30 25 31 63 26 30 40 13 16 41 14 42 43 15 44 45 46 47 17 49 50 51 52 20 53 54 21 55 56 57 58 59 60 23 26 28 27 29 29 28 61 62 64 33 34 35 65 66 36 67 37 68 69 70 38 71 38 72 40 73 74 75 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 3 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 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 12 5 13 16 41 3 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 5.4641 5.4641 8.0381 2.866 3.7891 8.9446 8.9214 9.8622 9.77 8.9561 9.7122 4.5981 5.4071 5.0981 4.0981 4.5981 5.4641 9.8047 8.0728 9.7932 8.0612 8.9561 8.0622 6.3301 8.9099 8.0622 6.3301 7.1962 7.1962 9.8622 9.7585 4.5981 8.8867 10.6187 3.732 8.8752 10.6071 9.7354 2 9.7238 4.0456 5.7171 5.9735 5.7045 5.0333 4.1629 3.4916 3.1994 3.9875 4.386 6.0747 5.6762 10.414 10.0235 7.8675 7.461 9.9985 10.405 7.452 7.8425 7.1962 7.1962 10.3105 10.3979 4.9966 4.1996 8.3534 11.1592 3.3335 4.1306 8.3347 11.1404 1.69 1.4631 2.31 3.7526 1.7526 -2.7718 2.2526 6.8404 0.718 -1.2819 2.2318 -2.7918 3.7873 -7.7914 6.2526 6.8404 7.7914 7.7914 5.2526 4.7526 0.208 0.2281 -0.7919 -0.7719 1.7179 2.2526 3.2526 -2.2818 3.2526 2.2526 1.7526 3.7526 3.2734 -3.7917 2.2526 -4.2817 -4.3017 1.7526 -5.2816 -5.3016 -5.7916 1.7526 -6.7915 5.9711 6.3034 7.0926 7.9204 8.408 8.408 7.9204 6.6488 5.3603 4.67 4.6449 5.3352 0.0933 0.7881 0.8131 0.1275 -1.3769 -0.6913 -0.6572 -1.352 1.1326 4.3726 -2.488 3.5855 2.7276 2.7276 -3.9655 -3.9979 1.2776 1.2776 -5.5854 -5.6178 2.2895 1.4426 1.2157 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 12 22 23 23 24 24 26 27 31 31 33 34 36 37 22 30 26 30 16 23 26 28 27 29 29 28 33 34 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 840 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000000000000000000000000000001600000003C7881000000000000B1F400001E00100000000C2CE19E0637F6F7C81400B80726637400A288293122A009D8A03EEC988DEEA2C4F9DB963C2AEED61BCAE82FB0D0130E28400102000240005080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-cyanophenyl)-4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-cyanophenyl)-4-[6-(2-methoxyethoxy)-7-[2-(2-pyrrolidinyl)ethoxy]-4-quinazolinyl]-1-piperazinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-cyanophenyl)-4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-cyanophenyl)-4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-cyanophenyl)-4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-cyanophenyl)-4-[6-(2-methoxyethoxy)-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H35N7O4/c1-38-15-16-40-26-17-24-25(18-27(26)39-14-8-22-3-2-9-31-22)32-20-33-28(24)35-10-12-36(13-11-35)29(37)34-23-6-4-21(19-30)5-7-23/h4-7,17-18,20,22,31H,2-3,8-16H2,1H3,(H,34,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KLUVRCWMDWBESR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.27505262 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H35N7O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCOC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=CC=C(C=C4)C#N)OCCC5CCCN5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCOC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=CC=C(C=C4)C#N)OCCC5CCCN5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.27505262 40 1 0 1 0 0 0 0 1 -1