51358932 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 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 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 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 23 24 24 25 25 25 26 26 27 27 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 38 38 39 39 40 40 41 41 42 44 43 44 44 44 22 45 75 45 14 15 18 16 17 24 19 22 25 20 21 55 18 28 21 28 16 46 47 17 48 49 50 51 52 53 19 21 22 23 54 26 56 57 29 30 27 58 59 31 32 35 36 60 33 61 34 62 38 63 39 64 37 65 37 66 40 67 41 68 69 42 70 42 71 43 72 43 73 74 45 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 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 20 11 22 23 54 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 5.1435 0 0.366 1.366 6.8756 2.5981 1.732 10.356 10.3329 8.6076 8.6076 11.2736 10.3676 9.4843 11.2162 9.4727 11.2046 10.3676 9.4736 7.7416 9.4736 7.7416 6.8756 10.3213 8.6076 6.8756 7.7416 11.2736 9.4496 11.1815 6.0095 7.7416 9.438 11.1699 7.7416 6.8756 10.2982 6.0095 7.7416 6.8756 6.0095 6.8756 6.0095 0.866 1.732 9.279 8.8725 11.8255 11.435 8.8634 9.2539 11.4099 11.8164 7.7416 8.6076 6.265 6.6635 8.8197 9.2182 11.8094 8.9163 11.722 5.4726 8.2785 8.8975 11.7033 8.2785 6.8756 10.291 5.4726 8.2785 6.8756 5.4726 6.8756 3.135 3.6542 5.3201 6.6862 4.9541 6.6542 5.8201 7.3201 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 8.6542 2.6198 5.6542 9.6542 5.1542 8.175 2.1299 2.1098 10.1542 10.1542 1.1299 1.1099 4.1542 5.6542 0.62 11.1542 11.1542 3.6542 5.1542 11.6542 4.1542 5.8201 6.3201 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 8.4871 2.4461 2.4136 9.8442 9.8442 0.8262 0.7937 3.8442 6.2742 0 11.4642 11.4642 3.0342 5.4642 12.2742 6.1301 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 18 19 20 24 24 26 26 27 27 29 30 31 32 33 34 35 36 38 39 40 41 18 28 21 28 19 21 23 29 30 31 32 35 36 33 34 38 39 37 37 40 41 42 42 43 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 841 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07FB1800010000000000000000000000000000000003C78F1020000000000B1D400001F0050080001AC28C19A1435F897C81200A80227F37C008280293112A409D8A1A874B8886832C0D9F1942408689602C8CA371888808E02000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-benzyl-5-[(4-bromophenyl)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-bromophenyl)methyl]-7-(phenylmethyl)-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 7-benzyl-5-[(4-bromophenyl)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 7-benzyl-5-[(4-bromophenyl)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-bromophenyl)methyl]-7-(phenylmethyl)-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-benzyl-5-(4-bromobenzyl)-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/C30H29BrN6O.C2HF3O2/c31-24-13-11-23(12-14-24)20-37-27-28(34-26(30(37)38)19-22-7-3-1-4-8-22)32-21-33-29(27)36-17-15-35(16-18-36)25-9-5-2-6-10-25;3-2(4,5)1(6)7/h1-14,21,26H,15-20H2,(H,32,33,34);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VPKDJPDXCGSRNJ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 682.15149 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H30BrF3N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 683.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1C2=CC=CC=C2)C3=NC=NC4=C3N(C(=O)C(N4)CC5=CC=CC=C5)CC6=CC=C(C=C6)Br.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1C2=CC=CC=C2)C3=NC=NC4=C3N(C(=O)C(N4)CC5=CC=CC=C5)CC6=CC=C(C=C6)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 2021.05.07 682.15149 45 1 0 1 0 0 0 0 2 -1