73205897 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 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 16 9 9 9 8 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 31 32 32 33 33 34 34 35 35 36 36 37 37 38 39 40 41 41 41 42 42 42 43 43 43 45 46 46 47 47 48 48 49 49 50 50 52 52 47 48 44 44 44 30 41 31 46 48 49 100 51 18 21 23 22 24 28 25 26 31 38 45 39 45 46 50 51 51 53 53 101 102 19 20 27 25 54 55 26 56 57 22 58 59 29 60 24 61 62 63 64 65 66 67 68 69 70 71 30 32 72 73 74 75 76 77 33 34 35 38 39 36 78 37 79 40 80 40 81 42 43 44 82 83 84 85 86 87 88 89 90 91 47 92 93 94 49 95 96 97 52 98 53 99 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 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 1 1 1 1 1 1 1 2 1 1 2 1 1 2 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 2 1 1 1 22 11 21 29 60 3 1 28 11 30 32 72 3 1 46 7 15 47 92 3 1 48 1 7 49 95 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 9.5021 6.5991 5.2331 6.2331 1.403 4.769 10.8111 10.6831 11.7341 2.269 2.269 3.269 3.269 1.769 10.0021 10.8681 10.0021 2.269 3.269 1.769 1.403 1.403 3.135 3.135 3.769 2.269 1.403 2.269 0.5369 1.403 3.769 3.135 3.269 3.135 4.001 4.001 4.8671 3.769 2.269 4.8671 0.5369 4.769 1.769 5.7331 2.269 10.0021 9.1931 10.5021 11.0899 9.136 10.8681 9.136 10.0021 3.8516 3.1613 1.294 1.294 0.7924 1.1909 1.403 3.3471 3.7456 3.7456 3.3471 4.2439 4.2439 1.6864 2.3766 1.713 0.866 1.093 1.732 0.8469 0 0.2269 0.7924 1.1909 2.5981 4.001 4.001 5.404 0.8469 0 0.2269 4.769 5.389 4.769 2.3059 1.459 1.232 1.959 10.5545 8.8831 8.6267 11.1144 11.6039 11.5205 8.5991 8.5991 11.0476 9.4651 10.539 4.4872 12.2331 12.5991 10.8671 11.2331 3.135 5.4383 2.7646 7.026 6.7331 8.7331 4.001 0.5369 1.403 7.026 8.526 10.0261 5.7331 5.7331 4.8671 7.2331 8.2331 7.2331 8.2331 4.8671 4.001 6.2331 9.7331 8.7331 10.2331 3.135 10.2331 2.269 11.2331 9.7331 11.7331 10.2331 1.403 2.269 11.2331 11.7331 1.403 3.135 11.7331 0.5369 6.026 5.4383 4.4872 3.6782 7.526 7.526 8.526 9.026 5.9451 6.3437 5.2656 4.4685 7.3408 6.6505 8.8531 6.6505 7.3408 8.1254 8.8157 4.4685 5.2656 3.789 3.3905 6.77 6.5431 5.6962 9.4231 9.27 9.0431 8.1962 10.3407 9.6505 11.5431 9.1131 12.3531 9.9231 12.27 12.0431 11.1962 0.783 1.403 2.023 3.445 3.672 2.825 0 6.3075 5.9752 5.1861 4.5842 3.3315 4.1242 7.216 8.836 2.2631 10.3361 10.3361 8 8 8 8 8 8 8 8 3 3 8 8 8 8 8 8 8 8 3 3 8 8 13 13 14 14 15 15 16 16 22 28 32 32 33 33 34 35 36 37 46 48 50 52 38 45 39 45 50 51 51 53 29 30 34 35 38 39 36 37 40 40 15 49 52 53 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1100 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FF9804000000000000000000000000001200000003C58B102000000000001C000001F04100800000CA8E5DE16B79097481608A803277774008280293502B009D8213844D88B783AC0D9D19F25886CD603FBC96790C0E00E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-1-piperidyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-pyrimidinone;(4,6-dimethyl-5-pyrimidinyl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-piperazinyl]-4-methyl-1-piperidinyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-azanyl-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-piperidin-1-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-(2-methylol-1,3-oxathiolan-5-yl)pyrimidin-2-one;(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazino]-4-methyl-piperidino]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H38F3N5O2.C8H11N3O3S/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h6-9,18-19,24H,10-17H2,1-5H3;1-2,6-7,12H,3-4H2,(H2,9,10,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YQYHMCCFPJGACA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 762.34987235 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H49F3N8O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 762.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(CCN1C(COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C.C1C(OC(S1)CO)N2C=CC(=NC2=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(CCN1C(COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C.C1C(OC(S1)CO)N2C=CC(=NC2=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 175 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 762.34987235 53 4 0 4 0 0 0 0 2 -1