8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione

C131H143F6N31O10 — CID 160558233

IUPAC8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
SMILESCc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccc(F)cc3)CC2)c1.Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(F)c3)CC2)c1.Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3C#N)CC2)c1.Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3C(F)(F)F)CC2)c1.Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3F)CC2)cc1
InChIInChI=1S/C27H29F3N6O2.C27H29N7O2.2C26H29FN6O2.C25H27FN6O2/c1-17-8-9-18(2)20(14-17)15-34-10-12-35(13-11-34)25-31-23-22(24(37)32-26(38)33(23)3)36(25)16-19-6-4-5-7-21(19)27(28,29)30;1-18-8-9-19(2)22(14-18)16-32-10-12-33(13-11-32)26-29-24-23(25(35)30-27(36)31(24)3)34(26)17-21-7-5-4-6-20(21)15-28;1-17-4-5-18(2)20(14-17)16-31-10-12-32(13-11-31)25-28-23-22(24(34)29-26(35)30(23)3)33(25)15-19-6-8-21(27)9-7-19;1-17-7-8-18(2)20(13-17)16-31-9-11-32(12-10-31)25-28-23-22(24(34)29-26(35)30(23)3)33(25)15-19-5-4-6-21(27)14-19;1-17-7-9-18(10-8-17)15-30-11-13-31(14-12-30)24-27-22-21(23(33)28-25(34)29(22)2)32(24)16-19-5-3-4-6-20(19)26/h4-9,14H,10-13,15-16H2,1-3H3,(H,32,37,38);4-9,14H,10-13,16-17H2,1-3H3,(H,30,35,36);4-9,14H,10-13,15-16H2,1-3H3,(H,29,34,35);4-8,13-14H,9-12,15-16H2,1-3H3,(H,29,34,35);3-10H,11-16H2,1-2H3,(H,28,33,34)
InChIKeyQYYVNURBSFGJSC-UHFFFAOYSA-N
MW2425.78 g/mol
LogP13.05
Rot. Bonds25

About 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione

8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione (PubChem CID 160558233) has the molecular formula C131H143F6N31O10 and a molecular weight of 2425.78 g/mol. Its IUPAC name is 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
PubChem CID160558233
Molecular FormulaC131H143F6N31O10
Molecular Weight2425.78 g/mol
Exact Mass2424.15
IUPAC Name8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
SMILESCc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccc(F)cc3)CC2)c1.Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(F)c3)CC2)c1.Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3C#N)CC2)c1.Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3C(F)(F)F)CC2)c1.Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3F)CC2)cc1
InChIInChI=1S/C27H29F3N6O2.C27H29N7O2.2C26H29FN6O2.C25H27FN6O2/c1-17-8-9-18(2)20(14-17)15-34-10-12-35(13-11-34)25-31-23-22(24(37)32-26(38)33(23)3)36(25)16-19-6-4-5-7-21(19)27(28,29)30;1-18-8-9-19(2)22(14-18)16-32-10-12-33(13-11-32)26-29-24-23(25(35)30-27(36)31(24)3)34(26)17-21-7-5-4-6-20(21)15-28;1-17-4-5-18(2)20(14-17)16-31-10-12-32(13-11-31)25-28-23-22(24(34)29-26(35)30(23)3)33(25)15-19-6-8-21(27)9-7-19;1-17-7-8-18(2)20(13-17)16-31-9-11-32(12-10-31)25-28-23-22(24(34)29-26(35)30(23)3)33(25)15-19-5-4-6-21(27)14-19;1-17-7-9-18(10-8-17)15-30-11-13-31(14-12-30)24-27-22-21(23(33)28-25(34)29(22)2)32(24)16-19-5-3-4-6-20(19)26/h4-9,14H,10-13,15-16H2,1-3H3,(H,32,37,38);4-9,14H,10-13,16-17H2,1-3H3,(H,30,35,36);4-9,14H,10-13,15-16H2,1-3H3,(H,29,34,35);4-8,13-14H,9-12,15-16H2,1-3H3,(H,29,34,35);3-10H,11-16H2,1-2H3,(H,28,33,34)
InChIKeyQYYVNURBSFGJSC-UHFFFAOYSA-N
XLogP13.05
TPSA419.59 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds25
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002425.78
LogP ≤ 513.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Analyze 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione with MolForge

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Related Compounds

3,7-Dimethyl-1-octyl-8-[3,6,8-tris(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]purine-2,6-dione
CID 156714240
8-[4-[(4-Tert-butylphenyl)methyl]piperazin-1-yl]-7-[[4-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-1-methyl-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-1-(hydroxymethyl)-3-methylpurine-2,6-dione
CID 155432325
8-[4-[(4-Tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione
CID 155432476
8-[4-[(4-Tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 157555935
2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-imidazo[1,2-a]purine-6,9-dione
CID 157913839
2-[(3-But-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-fluorobenzonitrile;2-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-5-fluorobenzonitrile;4-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-3-fluorobenzonitrile;5-[(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-2-fluorobenzonitrile;tetrakis(2,2,2-trifluoroacetic acid)
CID 157934978
(7R)-2-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;5-[1-[(2,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-4-oxo-8H-imidazo[2,1-b]purin-2-yl]-2-methylbenzonitrile;1-[(3,4-difluorophenyl)methyl]-5-ethyl-7,7-dimethyl-2-(6-phenyl-3-pyridinyl)-8H-imidazo[2,1-b]purin-4-one;1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-methyl-2-(4-methylphenyl)-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-methyl-3-(trifluoromethyl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;methane
CID 158401617
2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile
CID 158603969
2-Amino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one;pentakis(2,2,2-trifluoroacetic acid)
CID 158983310
1,3-Dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 159844830
tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperidin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;trihydrochloride
CID 159879623
tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[(2-cyanophenyl)methyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(7-but-2-ynyl-2-chloro-6-oxo-1H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-2-(dimethylamino)-6-oxopurin-8-yl]piperazine-1-carboxylate;7-but-2-ynyl-2-chloro-8-piperazin-1-yl-1H-purin-6-one;2-[[7-but-2-ynyl-2-(dimethylamino)-6-oxo-8-piperazin-1-ylpurin-1-yl]methyl]benzonitrile;7-but-2-ynyl-2-(dimethylamino)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethoxy)-1-(2-phenylethyl)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid;dihydrochloride
CID 160367270

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione?
The IUPAC name of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione (CID 160558233) is 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione.
What is the SMILES notation for 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione?
The canonical SMILES for 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione is Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccc(F)cc3)CC2)c1.Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(F)c3)CC2)c1.Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3C#N)CC2)c1.Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3C(F)(F)F)CC2)c1.Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3F)CC2)cc1.
What is the InChIKey of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione?
The InChIKey is QYYVNURBSFGJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2.C27H29N7O2.2C26H29FN6O2.C25H27FN6O2/c1-17-8-9-18(2)20(14-17)15-34-10-12-35(13-11-34)25-31-23-22(24(37)32-26(38)33(23)3)36(25)16-19-6-4-5-7-21(19)27(28,29)30;1-18-8-9-19(2)22(14-18)16-32-10-12-33(13-11-32)26-29-24-23(25(35)30-27(36)31(24)3)34(26)17-21-7-5-4-6-20(21)15-28;1-17-4-5-18(2)20(14-17)16-31-10-12-32(13-11-31)25-28-23-22(24(34)29-26(35)30(23)3)33(25)15-19-6-8-21(27)9-7-19;1-17-7-8-18(2)20(13-17)16-31-9-11-32(12-10-31)25-28-23-22(24(34)29-26(35)30(23)3)33(25)15-19-5-4-6-21(27)14-19;1-17-7-9-18(10-8-17)15-30-11-13-31(14-12-30)24-27-22-21(23(33)28-25(34)29(22)2)32(24)16-19-5-3-4-6-20(19)26/h4-9,14H,10-13,15-16H2,1-3H3,(H,32,37,38);4-9,14H,10-13,16-17H2,1-3H3,(H,30,35,36);4-9,14H,10-13,15-16H2,1-3H3,(H,29,34,35);4-8,13-14H,9-12,15-16H2,1-3H3,(H,29,34,35);3-10H,11-16H2,1-2H3,(H,28,33,34).
What are the key properties of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione?
8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione has a molecular weight of 2425.78 g/mol, XLogP of 13.05, 25 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2-[[8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]benzonitrile;8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione is sourced from PubChem (CID 160558233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).