51358939 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 9 9 9 8 8 8 8 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 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 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 20 21 21 24 24 24 25 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 33 33 34 35 35 36 36 38 38 38 39 39 39 39 23 37 38 40 69 40 14 15 18 16 17 21 19 23 24 20 22 50 18 29 22 29 16 41 42 17 43 44 45 46 47 48 19 22 23 25 49 26 27 28 51 52 53 54 55 30 56 31 57 32 33 58 34 59 34 60 35 61 36 62 63 37 64 37 65 66 67 68 40 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 20 11 23 25 49 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 2.841 2.475 3.841 3.135 1.403 5.073 4.207 6.6155 6.5923 4.8671 4.8671 7.5331 6.627 5.7437 7.4756 5.7322 7.4641 6.627 5.7331 4.001 6.5808 5.7331 4.001 4.8671 3.135 7.441 5.709 4.001 7.5331 7.4294 5.6975 4.001 3.135 6.5576 3.135 2.269 2.269 0.5369 3.341 4.207 5.5384 5.1319 8.0849 7.6944 5.1229 5.5134 7.6694 8.0759 4.001 4.8671 5.0791 5.4776 3.445 2.5981 2.825 7.9814 5.1757 8.0688 7.9627 5.157 4.538 3.135 6.5505 3.135 1.732 0.8469 0 0.2269 5.61 1.732 0.366 0 11.0299 8.0299 0.866 2.366 9.9953 7.9955 11.0299 13.0299 11.5091 13.0646 9.5054 9.4854 8.5054 8.4854 10.9953 11.5299 12.5299 6.9955 12.5299 11.5299 10.0299 13.0299 6.4856 6.5056 9.5299 12.5507 5.4856 5.5056 8.5299 10.0299 4.9957 8.0299 9.5299 8.5299 8.5299 0.866 1.366 10.0904 9.4048 9.3706 10.0655 8.6202 7.9253 7.9004 8.586 13.1499 13.6499 9.4473 10.1376 13.5669 13.3399 12.493 6.7893 6.8218 12.8628 5.1694 5.2019 8.2199 10.6499 4.3757 7.4099 9.8399 9.0669 8.8399 7.993 1.176 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 18 19 20 21 21 26 27 28 28 30 31 32 33 35 36 18 29 22 29 19 22 25 26 27 30 31 32 33 34 34 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 726 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9800000000000000000000000000000000000003C78B1020000000000B1D000001F00100800000C2CC19A1637FE97C81600A80227F37C008288293132A009D8A1AE7C988C6E22C4F9FB9434286CD613C8E82790D0020E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenyl-1-piperazinyl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methyl-5-p-anisyl-4-(4-phenylpiperazino)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H28N6O2.C2HF3O2/c1-18-25(32)31(16-19-8-10-21(33-2)11-9-19)22-23(28-18)26-17-27-24(22)30-14-12-29(13-15-30)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-11,17-18H,12-16H2,1-2H3,(H,26,27,28);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NOHWEGRIXHZQCP-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 558.22023791 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H29F3N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 558.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)N(C2=C(N1)N=CN=C2N3CCN(CC3)C4=CC=CC=C4)CC5=CC=C(C=C5)OC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)N(C2=C(N1)N=CN=C2N3CCN(CC3)C4=CC=CC=C4)CC5=CC=C(C=C5)OC.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 558.22023791 40 1 0 1 0 0 0 0 2 -1