8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;8-[4-[(4-tert-butylphenyl)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;methyl 4-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]-3-fluorobenzoate

C141H161F9N30O13 — CID 160802690

IUPAC8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;8-[4-[(4-tert-butylphenyl)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;methyl 4-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(Cn2c(N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c(F)c1.Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3F)CC2)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(C(C)(C)C)cc3)CC1)n2Cc1ccccc1C(F)(F)F.Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(C(C)(C)C)cc3)CC1)n2Cc1ccccc1F.Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(C(C)(C)C)cc3)CC1)n2Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C30H35FN6O4.C29H33F3N6O3.C29H33F3N6O2.C28H33FN6O2.C25H27FN6O2/c1-30(2,3)22-10-6-19(7-11-22)17-35-12-14-36(15-13-35)28-32-25-24(26(38)33-29(40)34(25)4)37(28)18-21-9-8-20(16-23(21)31)27(39)41-5;1-28(2,3)21-11-9-19(10-12-21)17-36-13-15-37(16-14-36)26-33-24-23(25(39)34-27(40)35(24)4)38(26)18-20-7-5-6-8-22(20)41-29(30,31)32;1-28(2,3)21-11-9-19(10-12-21)17-36-13-15-37(16-14-36)26-33-24-23(25(39)34-27(40)35(24)4)38(26)18-20-7-5-6-8-22(20)29(30,31)32;1-28(2,3)21-11-9-19(10-12-21)17-33-13-15-34(16-14-33)26-30-24-23(25(36)31-27(37)32(24)4)35(26)18-20-7-5-6-8-22(20)29;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/h6-11,16H,12-15,17-18H2,1-5H3,(H,33,38,40);5-12H,13-18H2,1-4H3,(H,34,39,40);5-12H,13-18H2,1-4H3,(H,34,39,40);5-12H,13-18H2,1-4H3,(H,31,36,37);3-10H,11-16H2,1-2H3,(H,28,33,34)
InChIKeySDHGEEJARMGGTC-UHFFFAOYSA-N
MW2655.02 g/mol
LogP16.59
Rot. Bonds27

About 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;8-[4-[(4-tert-butylphenyl)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;methyl 4-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]-3-fluorobenzoate

8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;8-[4-[(4-tert-butylphenyl)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;methyl 4-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]-3-fluorobenzoate (PubChem CID 160802690) has the molecular formula C141H161F9N30O13 and a molecular weight of 2655.02 g/mol. Its IUPAC name is 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;8-[4-[(4-tert-butylphenyl)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;methyl 4-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]-3-fluorobenzoate.

Molecular Properties

Compound Name8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;8-[4-[(4-tert-butylphenyl)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;methyl 4-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]-3-fluorobenzoate
PubChem CID160802690
Molecular FormulaC141H161F9N30O13
Molecular Weight2655.02 g/mol
Exact Mass2653.27
IUPAC Name8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;8-[4-[(4-tert-butylphenyl)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;methyl 4-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(Cn2c(N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c(F)c1.Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3F)CC2)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(C(C)(C)C)cc3)CC1)n2Cc1ccccc1C(F)(F)F.Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(C(C)(C)C)cc3)CC1)n2Cc1ccccc1F.Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(C(C)(C)C)cc3)CC1)n2Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C30H35FN6O4.C29H33F3N6O3.C29H33F3N6O2.C28H33FN6O2.C25H27FN6O2/c1-30(2,3)22-10-6-19(7-11-22)17-35-12-14-36(15-13-35)28-32-25-24(26(38)33-29(40)34(25)4)37(28)18-21-9-8-20(16-23(21)31)27(39)41-5;1-28(2,3)21-11-9-19(10-12-21)17-36-13-15-37(16-14-36)26-33-24-23(25(39)34-27(40)35(24)4)38(26)18-20-7-5-6-8-22(20)41-29(30,31)32;1-28(2,3)21-11-9-19(10-12-21)17-36-13-15-37(16-14-36)26-33-24-23(25(39)34-27(40)35(24)4)38(26)18-20-7-5-6-8-22(20)29(30,31)32;1-28(2,3)21-11-9-19(10-12-21)17-33-13-15-34(16-14-33)26-30-24-23(25(36)31-27(37)32(24)4)35(26)18-20-7-5-6-8-22(20)29;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/h6-11,16H,12-15,17-18H2,1-5H3,(H,33,38,40);5-12H,13-18H2,1-4H3,(H,34,39,40);5-12H,13-18H2,1-4H3,(H,34,39,40);5-12H,13-18H2,1-4H3,(H,31,36,37);3-10H,11-16H2,1-2H3,(H,28,33,34)
InChIKeySDHGEEJARMGGTC-UHFFFAOYSA-N
XLogP16.59
TPSA431.33 Ų
H-Bond Donors5
H-Bond Acceptors38
Rotatable Bonds27
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002655.02
LogP ≤ 516.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1038

Analyze 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;8-[4-[(4-tert-butylphenyl)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;methyl 4-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]-3-fluorobenzoate with MolForge

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Related Compounds

8-Butoxy-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;bis(1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-(3-methylphenoxy)purine-2,6-dione);1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-(3-methylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylphenyl)purine-2,6-dione
CID 157575748
8-[3-(1,1-Difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(trifluoromethyl)phenyl]purine-2,6-dione
CID 157945353
8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-(diethylamino)-1H-purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-methylpurin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-methoxy-1H-purin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;pentakis(2,2,2-trifluoroacetic acid)
CID 158000674
tert-butyl 4-[7-benzyl-1-(2,2-dimethylpropanoyloxymethyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[1-(2,2-dimethylpropanoyloxymethyl)-7-(2-ethenylphenyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[1-(2,2-dimethylpropanoyloxymethyl)-3-methyl-2,6-dioxo-7H-purin-8-yl]piperazine-1-carboxylate;7-(2-methoxyphenyl)-3-methyl-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-(2-methoxyphenyl)-3-methyl-1-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;bis(2,2,2-trifluoroacetic acid)
CID 158520266
7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperidin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 158622877
7-but-2-ynyl-2,2-bis(isocyanomethyl)-1-methyl-8-piperazin-1-yl-3H-purin-6-one;7-but-2-ynyl-2-(isocyanomethyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[2-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 159031296
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]purin-6-one;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-isocyanophenyl)methyl]-2-methoxypurin-6-one;2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-methyl-6-oxopurin-2-yl]oxybenzamide;tert-butyl N-[1-[7-but-2-ynyl-2-chloro-1-[(4-isocyanophenyl)methyl]-6-oxopurin-8-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]carbamate;2,2,2-trifluoroacetic acid;dihydrochloride
CID 159121863
7-but-2-ynyl-2-(2,6-difluorophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;7-but-2-ynyl-1-methyl-2-(2,3,4,5,6-pentafluorophenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 159931302
8-[4-[(4-Tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]purine-2,6-dione;7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-[(4-prop-1-en-2-ylphenyl)methyl]piperazin-1-yl]purine-2,6-dione;methyl 4-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]-3-fluorobenzoate
CID 160223689
7-but-2-ynyl-2-(2,6-difluorophenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;7-but-2-ynyl-1-methyl-2-(2,3,4,5,6-pentafluorophenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 160263427
2-(2-Acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2,6-difluorophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2,3,4,5,6-pentafluorophenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 160308955
7-Benzyl-8-[4-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-[2-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-fluoro-3-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-fluoro-5-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(4-fluoro-3-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 161504663

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;8-[4-[(4-tert-butylphenyl)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;methyl 4-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]-3-fluorobenzoate?
The IUPAC name of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;8-[4-[(4-tert-butylphenyl)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;methyl 4-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]-3-fluorobenzoate (CID 160802690) is 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;8-[4-[(4-tert-butylphenyl)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;methyl 4-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]-3-fluorobenzoate.
What is the SMILES notation for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;8-[4-[(4-tert-butylphenyl)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;methyl 4-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]-3-fluorobenzoate?
The canonical SMILES for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;8-[4-[(4-tert-butylphenyl)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;methyl 4-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]-3-fluorobenzoate is COC(=O)c1ccc(Cn2c(N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c(F)c1.Cc1ccc(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3F)CC2)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(C(C)(C)C)cc3)CC1)n2Cc1ccccc1C(F)(F)F.Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(C(C)(C)C)cc3)CC1)n2Cc1ccccc1F.Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccc(C(C)(C)C)cc3)CC1)n2Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;8-[4-[(4-tert-butylphenyl)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;methyl 4-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]-3-fluorobenzoate?
The InChIKey is SDHGEEJARMGGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O4.C29H33F3N6O3.C29H33F3N6O2.C28H33FN6O2.C25H27FN6O2/c1-30(2,3)22-10-6-19(7-11-22)17-35-12-14-36(15-13-35)28-32-25-24(26(38)33-29(40)34(25)4)37(28)18-21-9-8-20(16-23(21)31)27(39)41-5;1-28(2,3)21-11-9-19(10-12-21)17-36-13-15-37(16-14-36)26-33-24-23(25(39)34-27(40)35(24)4)38(26)18-20-7-5-6-8-22(20)41-29(30,31)32;1-28(2,3)21-11-9-19(10-12-21)17-36-13-15-37(16-14-36)26-33-24-23(25(39)34-27(40)35(24)4)38(26)18-20-7-5-6-8-22(20)29(30,31)32;1-28(2,3)21-11-9-19(10-12-21)17-33-13-15-34(16-14-33)26-30-24-23(25(36)31-27(37)32(24)4)35(26)18-20-7-5-6-8-22(20)29;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/h6-11,16H,12-15,17-18H2,1-5H3,(H,33,38,40);5-12H,13-18H2,1-4H3,(H,34,39,40);5-12H,13-18H2,1-4H3,(H,34,39,40);5-12H,13-18H2,1-4H3,(H,31,36,37);3-10H,11-16H2,1-2H3,(H,28,33,34).
What are the key properties of 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;8-[4-[(4-tert-butylphenyl)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;methyl 4-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]-3-fluorobenzoate?
8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;8-[4-[(4-tert-butylphenyl)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;methyl 4-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]-3-fluorobenzoate has a molecular weight of 2655.02 g/mol, XLogP of 16.59, 27 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione;8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-7-[[2-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;8-[4-[(4-tert-butylphenyl)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;methyl 4-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-3-methyl-2,6-dioxopurin-7-yl]methyl]-3-fluorobenzoate is sourced from PubChem (CID 160802690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).