51358930 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 35 9 9 9 8 8 8 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 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 19 19 20 23 23 23 24 24 24 25 25 26 26 27 27 28 28 28 29 29 30 31 32 32 33 33 34 34 35 35 37 36 37 37 37 21 38 63 38 13 14 18 15 21 24 16 22 46 18 31 22 31 17 39 40 19 41 42 18 22 21 23 43 20 44 45 20 25 26 28 47 48 27 49 50 29 51 30 52 32 33 53 54 55 30 56 57 58 34 59 35 60 36 61 36 62 38 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 16 10 21 23 43 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 5.1553 0 0.366 1.366 6.8874 2.5981 1.732 10.3678 8.6194 8.6194 11.2855 10.3794 9.4961 11.228 9.4854 7.7534 9.4845 10.3794 11.2164 10.3447 7.7534 9.4854 6.8874 8.6194 12.1205 10.3166 7.7534 6.8874 12.1165 11.2085 11.2855 7.7534 6.8874 6.8874 6.0214 6.0214 0.866 1.732 9.2908 8.8843 11.8373 11.4468 7.7534 8.8752 9.2657 8.6194 6.2768 6.6753 8.8315 9.23 12.6575 9.7726 7.5074 6.8874 6.2674 12.651 11.1989 11.8212 8.2903 6.8874 6.8874 5.4844 3.135 2.2337 3.6099 4.9759 3.2439 5.2337 4.1099 5.6099 4.1992 5.2337 7.2337 5.7129 7.2684 3.7092 3.6892 5.7337 6.7337 2.7093 5.1991 2.6892 2.1993 5.7337 6.7337 7.2337 4.2337 2.1719 1.158 3.7337 8.2337 1.1303 0.6199 6.7546 2.7337 4.2337 2.2337 3.7337 2.7337 4.1099 4.6099 4.2942 3.6086 3.5744 4.2693 7.3537 2.824 2.1291 7.8537 7.3414 6.6511 3.6511 4.3414 2.4819 0.8605 8.2337 8.8537 8.2337 0.8161 0 7.0666 2.4237 4.8537 1.6137 4.0437 4.4199 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 15 15 16 19 19 20 25 26 27 27 29 32 33 34 35 18 31 22 31 18 22 23 20 25 26 29 30 32 33 30 34 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 711 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 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 00000371E07BB1800010000000000000000000000000000000003C78B1020000000000B1D000001F0050080001AC28C19A1437F897C81200A80227F37C008280293110A409D8A1A854B8886832C0D971942408689602C88A371080800E82000000001000000400000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-ethyl-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]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-ethyl-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]-4-(3,4-dihydro-1<I>H</I>-isoquinolin-2-yl)-7-ethyl-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]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-ethyl-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]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-ethyl-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)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-ethyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H24BrN5O.C2HF3O2/c1-2-20-24(31)30(13-16-7-9-19(25)10-8-16)21-22(28-20)26-15-27-23(21)29-12-11-17-5-3-4-6-18(17)14-29;3-2(4,5)1(6)7/h3-10,15,20H,2,11-14H2,1H3,(H,26,27,28);(H,6,7) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NIPZNOHNEXWWFM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 591.10929 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H25BrF3N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 592.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1C(=O)N(C2=C(N1)N=CN=C2N3CCC4=CC=CC=C4C3)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=C2N3CCC4=CC=CC=C4C3)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 98.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 591.10929 38 1 0 1 0 0 0 0 2 -1