53313088 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 35 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 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 15 15 15 16 16 16 17 17 18 18 19 20 21 21 21 24 24 24 25 25 25 26 27 27 28 28 28 29 30 30 31 31 32 32 33 33 34 34 35 36 36 37 37 39 38 39 39 39 23 40 67 40 15 16 19 17 18 26 20 23 25 21 22 50 19 29 22 29 26 34 17 41 42 18 43 44 45 46 47 48 20 22 23 24 49 28 51 52 27 53 54 30 31 32 55 56 57 58 33 59 36 60 37 61 35 62 35 63 64 38 65 38 66 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 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 21 11 23 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 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 11.1827 9.4854 11.2174 9.4739 11.2058 10.3688 9.4748 7.7428 9.4748 7.7428 6.8768 8.6088 10.3225 7.7428 6.8768 11.2748 9.4508 7.7428 6.8768 9.4392 11.1711 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 11.8106 8.9174 8.2797 6.8768 8.8987 11.7044 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 2.1098 5.1297 5.1096 4.1297 4.1097 6.6196 7.1542 8.1542 8.1542 7.1542 8.6542 5.6542 2.6198 5.1542 9.6542 8.175 2.1299 4.1542 5.6542 1.1299 1.1099 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 8.4871 2.4461 3.8442 6.2742 0.8262 0.7937 0 3.0342 5.4642 5.1301 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 26 27 27 30 31 32 33 34 36 37 19 29 22 29 26 34 20 22 24 30 31 32 33 36 37 35 35 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 736 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1800010000000000000000000000000000000003C58B1620000000000B1F000001F0050080001AC28C19A143FF897C81200A80237F77C008280293112A409D8A1B874B88868F2C0D9F1942408689602C8CA371080000E02000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(4-bromophenyl)methyl]-7-ethyl-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-bromophenyl)methyl]-7-ethyl-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-bromophenyl)methyl]-7-ethyl-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-bromophenyl)methyl]-7-ethyl-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-bromophenyl)methyl]-7-ethyl-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 5-(4-bromobenzyl)-7-ethyl-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/C24H26BrN7O.C2HF3O2/c1-2-19-24(33)32(15-17-6-8-18(25)9-7-17)21-22(29-19)27-16-28-23(21)31-13-11-30(12-14-31)20-5-3-4-10-26-20;3-2(4,5)1(6)7/h3-10,16,19H,2,11-15H2,1H3,(H,27,28,29);(H,6,7) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LXGWSZVHRVLKAI-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 621.13108 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H27BrF3N7O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 622.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1C(=O)N(C2=C(N1)N=CN=C2N3CCN(CC3)C4=CC=CC=N4)CC5=CC=C(C=C5)Br.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1C(=O)N(C2=C(N1)N=CN=C2N3CCN(CC3)C4=CC=CC=N4)CC5=CC=C(C=C5)Br.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 2021.05.07 621.13108 40 1 0 1 0 0 0 0 2 -1