24891884 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 9 9 9 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 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 20 23 24 24 24 25 25 25 26 26 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 37 37 37 38 38 38 38 22 39 67 39 14 15 18 16 17 23 19 22 24 20 21 51 18 27 21 27 23 32 16 40 41 17 42 43 44 45 46 47 19 21 22 25 48 28 26 49 50 52 53 54 29 30 55 31 56 33 57 34 58 35 59 35 60 36 61 36 62 63 37 64 65 66 39 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 20 10 22 25 48 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 9.5949 9.2288 10.5949 2.269 11.8269 10.9609 5.7494 5.7263 4.001 4.001 6.6671 5.761 6.5749 4.8777 6.6096 4.8661 6.5981 5.761 4.8671 3.135 4.8671 3.135 5.7148 4.001 2.269 3.135 6.6671 4.843 2.269 3.135 4.8314 6.5634 1.403 2.269 5.6916 1.403 0.5369 10.0949 10.9609 4.6724 4.2659 7.2189 6.8284 4.2568 4.6474 6.8034 7.2098 3.135 4.2131 4.6116 4.001 2.579 1.732 1.959 7.2028 4.3097 2.269 3.672 4.2909 7.0967 0.866 2.269 5.6845 0.2269 0 0.8469 12.3638 5.1861 3.8201 3.4541 6.6542 4.3201 5.8201 5.6196 3.6198 6.6542 8.6542 7.1334 8.6889 2.1098 5.1297 5.1096 4.1297 4.1097 6.6196 7.1542 8.1542 8.1542 7.1542 2.6198 5.6542 8.6542 5.1542 8.175 2.1299 5.6542 4.1542 1.1299 1.1099 5.1542 3.6542 0.62 4.1542 3.6542 4.3201 4.8201 5.7147 5.0291 4.9949 5.6898 4.2444 3.5496 3.5247 4.2103 8.7742 5.0716 5.7619 9.2742 9.1912 8.9642 8.1173 8.4871 2.4461 6.2742 3.8442 0.8262 0.7937 5.4642 3.0342 0 4.1912 3.3442 3.1173 4.6301 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 13 18 19 20 23 26 26 28 29 30 31 32 33 34 18 27 21 27 23 32 19 21 25 28 29 30 31 33 34 35 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 715 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1800000000000000000000000000000000000003C58B1620000000000B1F000001F00100800000C28C19A143FF897C81200A80237F77C008280293112A009D8A1B874988868E2C0D9F1942408689602C8C8271080000E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-methyl-5-(p-tolylmethyl)-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 7-methyl-5-[(4-methylphenyl)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 7-methyl-5-[(4-methylphenyl)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 7-methyl-5-[(4-methylphenyl)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 7-methyl-5-[(4-methylphenyl)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-(4-methylbenzyl)-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/C24H27N7O.C2HF3O2/c1-17-6-8-19(9-7-17)15-31-21-22(28-18(2)24(31)32)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/h3-10,16,18H,11-15H2,1-2H3,(H,26,27,28);(H,6,7) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CLQSRYOVJFDYMO-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 543.22057227 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H28F3N7O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 543.5 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)C.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)C.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 543.22057227 39 1 0 1 0 0 0 0 2 -1