70674189 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 35 16 9 9 9 8 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 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 8 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 29 29 30 32 32 32 33 34 34 34 35 35 37 37 37 38 38 40 40 40 41 42 42 43 43 44 45 46 46 48 48 49 44 31 42 49 49 49 29 36 28 34 38 36 45 48 47 48 50 85 50 25 26 28 27 30 31 31 33 35 37 40 30 41 39 41 39 79 80 22 23 24 51 25 52 53 26 54 55 27 56 57 58 59 60 61 62 63 29 32 64 33 65 66 67 39 35 36 68 69 70 38 71 72 73 74 75 76 77 78 43 44 45 81 46 47 47 82 83 84 50 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 29 6 32 28 64 2 1 34 8 35 36 68 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 75 76 77 78 79 80 81 82 83 84 85 8.9321 9.9321 0.366 0 1.366 8.8768 10.2124 9.4981 7.2304 12.9039 12.0992 2.5981 1.732 8.9233 8.3485 8.3485 8.1624 6.5362 5.6702 6.5362 8.302 9.2804 7.6341 7.9913 9.5911 7.9448 8.6591 9.2339 8.5661 7.4022 8.9321 7.5876 7.4022 8.5196 7.8517 8.2089 9.1409 9.8087 6.5362 7.4945 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 7.6087 7.4444 9.9737 10.138 7.331 7.9242 9.0417 9.206 9.1728 7.7154 6.9809 7.4597 8.9336 7.4692 7.3048 8.9096 9.6672 10.1913 10.3557 7.0331 7.0805 7.956 5.1333 5.9993 7.0732 11.7421 10.1221 13.6134 13.1987 3.135 14.3239 12.5919 8.6048 7.2387 6.8727 4.5954 6.084 2.6944 4.0573 14.5331 15.927 7.7387 9.2387 7.2408 11.7871 13.3966 1.2058 11.5919 13.0919 14.5919 9.1418 8.9356 8.3975 10.0923 7.9851 7.447 10.8366 6.2902 5.5459 12.0919 12.5919 5.7522 13.0919 2.9006 2.1563 3.8511 0.9996 1.7438 13.5919 0.4615 12.0919 13.4579 13.4579 14.3239 14.3239 15.1899 15.1899 15.5218 7.7387 8.2387 9.2696 9.0229 9.5552 8.8854 8.1055 10.5802 9.8003 7.4972 8.2771 7.3596 6.8273 10.3487 11.1286 5.4181 6.3588 5.88 5.1455 3.3621 2.6442 1.8643 0.4243 0.6719 1.2559 2.0359 0.8755 0 0.0474 11.7819 14.9019 14.9019 12.921 15.7269 15.3931 16.1114 8.0487 8 8 8 8 8 8 8 8 5 8 8 5 8 8 8 8 8 8 15 15 16 16 18 18 19 19 29 30 33 34 42 42 43 44 45 46 30 31 31 33 30 41 39 41 6 33 39 36 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 1070 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 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 00000371F07BBD804010000000000000000000000001624000003C58B100000000005801FC00001F0450080001AD1CE1D71737FFBF4C1608A80127F37C0282D82D7138B401D8396EDCB89F6E2AE4F85EB7342A2EC613DEAA379040000A00900004800040400120000900008080000000000000 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] (2S)-4-methylmorpholine-2-carboxylate;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-4-methyl-2-morpholinecarboxylic 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] (2<I>S</I>)-4-methylmorpholine-2-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] (2S)-4-methylmorpholine-2-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] (2S)-4-methylmorpholine-2-carboxylate;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-4-methylmorpholine-2-carboxylic 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/C28H34BrN7O6S.C2HF3O2/c1-16(42-27(38)21-13-34(2)9-10-39-21)26(37)35-6-3-17(4-7-35)5-8-36-25-23(24(30)31-14-32-25)33-28(36)43-22-12-20-19(11-18(22)29)40-15-41-20;3-2(4,5)1(6)7/h11-12,14,16-17,21H,3-10,13,15H2,1-2H3,(H2,30,31,32);(H,6,7)/t16-,21-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YVXMXOVOCUXTCX-ZOEDVAEJSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 789.14033 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H35BrF3N7O8S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 790.6 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)C6CN(CCO6)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)[C@@H]6CN(CCO6)C.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 210 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 789.14033 50 2 2 0 0 0 0 0 2 -1