24892599 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 35 9 9 9 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 2 3 4 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 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 29 29 30 31 31 32 32 33 33 34 34 35 36 36 37 37 39 38 39 39 39 22 40 68 40 14 15 18 16 17 23 19 22 25 20 21 50 18 30 21 30 16 41 42 17 43 44 45 46 47 48 19 21 22 24 49 28 29 27 51 52 26 53 54 33 34 55 56 57 31 58 32 59 60 35 61 35 62 36 63 37 64 65 38 66 38 67 40 1 1 1 1 2 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 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 20 11 22 24 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 5.1447 0 0.366 1.366 6.8768 2.5981 1.732 10.3572 10.3341 8.6088 8.6088 11.2748 10.3688 9.4854 11.2174 9.4739 11.2058 10.3688 9.4748 7.7428 9.4748 7.7428 10.3225 6.8768 8.6088 7.7428 6.8768 11.1827 9.4508 11.2748 11.1711 9.4392 7.7428 6.8768 10.2994 6.8768 6.0107 6.0107 0.866 1.732 9.2802 8.8737 11.8267 11.4362 8.8646 9.2551 11.4111 11.8176 7.7428 8.6088 6.2662 6.6647 8.8208 9.2194 7.4968 6.8768 6.2568 11.7232 8.9174 11.8106 11.7044 8.8987 8.2797 6.8768 10.2922 6.8768 5.4738 3.135 3.6542 4.3201 5.6861 3.9541 6.6542 4.8201 6.3201 5.6196 3.6198 6.6542 8.6542 7.1334 8.6889 5.1297 5.1096 4.1297 4.1097 6.6196 7.1542 8.1542 8.1542 7.1542 2.6198 8.6542 5.6542 5.1542 9.6542 2.1098 2.1299 8.175 1.1099 1.1299 4.1542 5.6542 0.62 3.6542 5.1542 4.1542 4.8201 5.3201 5.7147 5.0291 4.9949 5.6898 4.2444 3.5496 3.5247 4.2103 8.7742 9.2742 8.7619 8.0716 5.0716 5.7619 9.6542 10.2742 9.6542 2.4136 2.4461 8.4871 0.7937 0.8262 3.8442 6.2742 0 3.0342 5.4642 5.1301 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 23 23 26 26 28 29 31 32 33 34 36 37 18 30 21 30 19 21 24 28 29 33 34 31 32 35 35 36 37 38 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 728 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 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 00000371E07BB1800010000000000000000000000000000000003C78B1020000000000B1D000001F0050080001AC28C19A1437F897C81200A80227F37C008280293112A409D8A1A874B8886832C0D9F1942408689602C8CA371080000E02000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-bromophenyl)methyl]-7-ethyl-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-bromophenyl)methyl]-7-ethyl-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-bromophenyl)methyl]-7-ethyl-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-bromophenyl)methyl]-7-ethyl-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-bromophenyl)methyl]-7-ethyl-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 5-(4-bromobenzyl)-7-ethyl-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/C25H27BrN6O.C2HF3O2/c1-2-21-25(33)32(16-18-8-10-19(26)11-9-18)22-23(29-21)27-17-28-24(22)31-14-12-30(13-15-31)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-11,17,21H,2,12-16H2,1H3,(H,27,28,29);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AOVJDERMOLTKBC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 620.13584 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H28BrF3N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 621.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1C(=O)N(C2=C(N1)N=CN=C2N3CCN(CC3)C4=CC=CC=C4)CC5=CC=C(C=C5)Br.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1C(=O)N(C2=C(N1)N=CN=C2N3CCN(CC3)C4=CC=CC=C4)CC5=CC=C(C=C5)Br.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 620.13584 40 1 0 1 0 0 0 0 2 -1