70286590 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 16 16 8 8 8 8 8 8 8 8 7 7 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 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 2 2 2 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 24 26 26 26 27 27 27 28 28 29 29 29 31 31 32 36 36 36 38 38 38 39 39 39 40 41 42 43 43 43 44 44 44 3 4 23 24 5 6 13 25 35 39 33 40 43 41 44 21 30 53 25 32 33 62 30 34 30 35 34 36 64 33 37 65 34 35 37 40 37 41 22 26 45 27 46 47 25 28 29 48 49 50 51 52 54 55 56 31 57 58 59 60 32 61 63 38 66 67 68 69 70 71 72 73 42 42 74 75 76 77 78 79 80 2 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 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 1 1 2 1 1 1 1 1 1 1 21 11 22 26 45 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 2.1025 4.2955 1.9289 2.2762 5.2351 3.3557 5.0159 6.265 8.6179 9.2194 3.2839 4.8194 4.6375 5.0159 4.1499 6.748 5.9642 5.882 7.2911 7.5918 3.2839 2.4179 3.0873 1.1177 3.9534 4.1499 2.4179 3.0873 0.475 4.1499 3.9534 4.8194 5.6222 5.882 5.0159 7.614 6.9491 8.48 5.882 8.2759 8.5767 8.9187 9.6027 10.2042 3.8208 1.8073 2.2058 0.5808 1.3298 4.4599 4.6868 3.8399 2.747 3.0379 2.4179 1.7979 2.5504 0.9499 0.0765 0 3.9534 4.239 5.3563 6.748 5.5657 7.2155 8.0125 8.79 9.017 8.17 5.572 6.4189 6.192 9.5292 9.4951 10.2133 9.7104 10.0966 10.8148 10.3119 6.33 5.064 7.3148 5.3451 5.406 4.7219 11.6606 4.7166 0.7842 4.1957 14.6606 6.5036 4.1243 14.6606 13.1606 14.6606 3.0109 13.1606 1.8976 3.6033 15.6606 16.1606 6.5036 6.1564 6.0036 16.1606 17.1606 7.5036 6.9225 14.1606 8.0036 7.5036 3.9506 14.1606 12.6606 14.1606 2.8373 14.6606 11.1606 1.7239 3.4297 2.49 0.6106 4.0221 15.3506 16.2682 15.578 5.8464 5.5738 15.6236 16.4706 16.6975 14.3506 17.1606 17.7806 17.1606 7.8136 7.321 7.3974 6.524 8.6236 3.6493 7.8136 15.2806 2.536 13.6856 13.6856 14.1236 14.9706 15.1975 10.6236 10.8506 11.6975 2.3823 0 0.5029 1.2212 3.4115 3.9144 4.6326 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 12 12 14 14 15 15 18 18 19 19 20 20 21 23 23 28 31 40 41 25 32 30 34 30 35 34 35 37 40 37 41 26 25 28 31 32 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 914 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BFC006000000000000000000000000000000000002C58B000000000000001F800001E04104000000828C5D206BF9596C8140AA80030677470CAD839312AB009D8BC3E6C988C2DE2E4F9D98424286B910EE8E8261000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridyl)sulfonyl]urea;N4-ethyl-6-methoxy-N2-sec-butyl-1,3,5-triazine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N2-butan-2-yl-N4-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine;1-(4,6-dimethoxy-2-pyrimidinyl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-<I>N</I>-butan-2-yl-4-<I>N</I>-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine;1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2-yl)sulfonylurea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-N-butan-2-yl-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine;1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2-yl)sulfonylurea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N2-butan-2-yl-N4-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine;1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2-yl)sulfonyl-urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-esyl-2-pyridyl)sulfonyl]urea;ethyl-[4-methoxy-6-(sec-butylamino)-s-triazin-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H17N5O7S2.C10H19N5O/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3;1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20);7H,5-6H2,1-4H3,(H2,11,12,13,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NQOQQHVFGGSBEE-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 656.21590049 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H36N10O8S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 656.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)NC1=NC(=NC(=N1)NCC)OC.CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)NC1=NC(=NC(=N1)NCC)OC.CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 255 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 656.21590049 44 1 0 1 0 0 0 0 2 -1