70675365 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 35 16 9 9 9 8 8 8 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 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 2 2 3 4 5 6 6 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 26 26 27 27 27 27 28 29 29 29 30 30 30 31 31 32 32 33 33 35 35 35 36 38 38 38 39 41 42 42 43 43 44 45 46 46 48 48 49 44 37 42 49 49 49 31 34 28 34 45 48 47 48 50 87 50 23 24 28 26 36 37 32 33 38 37 39 36 41 40 41 40 81 82 21 22 25 51 23 52 53 24 54 55 56 57 58 59 26 60 61 62 63 29 30 34 64 31 32 65 66 33 67 68 35 69 70 71 72 73 74 75 76 39 77 78 79 40 80 43 44 45 83 46 47 47 84 85 86 50 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 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 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 2 1 1 1 2 1 1 1 1 31 6 35 28 69 2 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 8.9321 9.9321 0.366 0 1.366 8.8768 10.2124 7.2304 12.9039 12.0992 2.5981 1.732 8.9233 8.3485 9.1409 8.3485 6.5362 5.6702 6.5362 8.302 9.2804 7.6341 9.5911 7.9448 7.9913 8.6591 8.5196 9.2339 9.4981 7.8517 8.5661 9.8087 8.1624 8.2089 7.5876 7.4022 8.9321 9.4516 7.4022 6.5362 5.6702 10.4321 11.4321 9.9321 11.9321 10.4321 11.4321 13.0069 0.866 1.732 7.6953 9.8943 9.301 7.2516 7.0872 9.9737 10.138 7.331 7.9242 7.6087 7.4444 9.0417 9.206 7.9129 10.1119 9.5186 7.4692 7.3048 9.1728 10.1913 10.3557 7.5486 8.1418 7.7154 6.9809 7.4597 8.8622 9.6442 10.0409 5.1333 5.9993 7.0732 11.7421 10.1221 13.6134 13.1987 3.135 14.8642 13.1322 8.8749 7.5089 7.1429 5.1357 6.6243 4.5976 15.0734 16.4673 8.0089 9.5089 7.781 12.3274 1.5398 13.9369 12.1322 13.6322 15.1322 9.6821 9.4759 8.9378 8.5254 7.9873 10.6326 11.3769 3.4409 6.8305 3.2347 2.6966 6.0862 2.2841 1.7461 4.3914 6.2924 12.6322 13.1322 0.5893 13.6322 14.1322 12.6322 13.9982 13.9982 14.8642 14.8642 15.7302 15.7302 16.0621 8.0089 8.5089 9.8099 9.5632 10.0955 9.4257 8.6458 8.0374 8.8174 7.8999 7.3676 11.1205 10.3406 10.889 11.6689 3.5687 3.322 3.8543 3.1845 2.4046 5.9584 1.7962 2.5762 1.6587 1.1264 6.8991 6.4203 5.6858 0.3967 0 0.7819 12.3222 15.4422 15.4422 13.4613 16.2672 15.9334 16.6517 8.3189 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 14 14 16 16 17 17 18 18 31 36 39 42 42 43 44 45 46 36 37 37 39 36 41 40 41 6 39 40 43 44 45 46 47 47 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1050 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB9804010000000000000000000000001624000003C58B100000000005801FC00001F0450080001AD1CE1D71737FFBF4C1608A80127F37C0282D82D7138B401D8396EDCB89F6E32E4F85EB7342A2CC613DEAA37B440000A00900004800040400120000900008080000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S)-2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-1-piperidyl]-1-methyl-2-oxo-ethyl] 1-methylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methyl-4-piperidinecarboxylic acid [(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)thio]-9-purinyl]ethyl]-1-piperidinyl]-1-oxopropan-2-yl] ester;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 1-methylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 1-methylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S)-1-[4-[2-[6-azanyl-8-[(6-bromanyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxidanylidene-propan-2-yl] 1-methylpiperidine-4-carboxylate;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methylisonipecotic acid [(1S)-2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)thio]purin-9-yl]ethyl]piperidino]-2-keto-1-methyl-ethyl] ester;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H36BrN7O5S.C2HF3O2/c1-17(42-28(39)19-6-8-35(2)9-7-19)27(38)36-10-3-18(4-11-36)5-12-37-26-24(25(31)32-15-33-26)34-29(37)43-23-14-22-21(13-20(23)30)40-16-41-22;3-2(4,5)1(6)7/h13-15,17-19H,3-12,16H2,1-2H3,(H2,31,32,33);(H,6,7)/t17-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WVSRRDWTTZELIT-LMOVPXPDSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 787.16106 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H37BrF3N7O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 788.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)OC(=O)C6CCN(CC6)C.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)OC(=O)C6CCN(CC6)C.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 201 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 787.16106 50 1 1 0 0 0 0 0 2 -1