53313052 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 9 9 9 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 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 15 15 15 16 16 16 17 17 18 18 19 20 21 21 21 24 25 25 25 26 26 26 27 27 28 29 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 68 40 15 16 19 17 18 24 20 23 25 21 22 50 19 28 22 28 24 33 17 41 42 18 43 44 45 46 47 48 20 22 23 26 49 29 27 51 52 53 54 55 30 31 56 32 57 35 58 36 59 34 60 34 61 62 37 63 37 64 65 66 67 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 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 21 11 23 26 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 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 7.441 5.7437 7.4756 5.7322 7.4641 6.627 5.7331 4.001 5.7331 4.001 6.5808 4.8671 3.135 4.001 7.5331 5.709 4.001 3.135 5.6975 7.4294 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 8.0688 5.1757 4.538 3.135 5.157 7.9627 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 6.4856 9.5054 9.4854 8.5054 8.4854 10.9953 11.5299 12.5299 12.5299 11.5299 6.9955 10.0299 13.0299 9.5299 12.5507 6.5056 8.5299 10.0299 5.5056 5.4856 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 12.8628 6.8218 8.2199 10.6499 5.2019 5.1694 4.3757 7.4099 9.8399 9.0669 8.8399 7.993 1.176 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 12 12 13 13 14 14 19 20 21 24 27 27 29 30 31 32 33 35 36 19 28 22 28 24 33 20 22 26 29 30 31 32 35 36 34 34 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 734 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB9800000000000000000000000000000000000003C58B1620000000000B1F000001F00100800000C2CC19A163FFE97C81600A80237F77C008288293132A009D8A1BE7C988C6EE2C4F9FB9434286CD613C8E82790D0020E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(4-methoxyphenyl)methyl]-7-methyl-4-[4-(2-pyridyl)piperazin-1-yl]-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(4-methoxyphenyl)methyl]-7-methyl-4-[4-(2-pyridinyl)-1-piperazinyl]-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(4-methoxyphenyl)methyl]-7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-methyl-5-p-anisyl-4-[4-(2-pyridyl)piperazino]-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H27N7O2.C2HF3O2/c1-17-24(32)31(15-18-6-8-19(33-2)9-7-18)21-22(28-17)26-16-27-23(21)30-13-11-29(12-14-30)20-5-3-4-10-25-20;3-2(4,5)1(6)7/h3-10,16-17H,11-15H2,1-2H3,(H,26,27,28);(H,6,7) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ASIVHUXLDQVQCA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 559.21548689 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H28F3N7O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 559.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(=O)N(C2=C(N1)N=CN=C2N3CCN(CC3)C4=CC=CC=N4)CC5=CC=C(C=C5)OC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(=O)N(C2=C(N1)N=CN=C2N3CCN(CC3)C4=CC=CC=N4)CC5=CC=C(C=C5)OC.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 559.21548689 40 1 0 1 0 0 0 0 2 -1