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)

C132H164F6N30O29 — CID 158520266

About 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)

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) (PubChem CID 158520266) has the molecular formula C132H164F6N30O29 and a molecular weight of 2748.93 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 158520266
• Molecular Formula: C132H164F6N30O29
• Molecular Weight: 2748.93 g/mol
• Exact Mass: 2747.22
• IUPAC Name: 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)
• SMILES: C=Cc1ccccc1-n1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c1c(=O)n(COC(=O)C(C)(C)C)c(=O)n2C.COc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.COc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2C.Cn1c(=O)n(COC(=O)C(C)(C)C)c(=O)c2[nH]c(N3CCN(C(=O)OC(C)(C)C)CC3)nc21.Cn1c(=O)n(COC(=O)C(C)(C)C)c(=O)c2c1nc(N1CCN(C(=O)OC(C)(C)C)CC1)n2Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H38N6O6.C28H38N6O6.C25H26N6O4.C25H28N6O3.C21H32N6O6.2C2HF3O2/c1-9-19-12-10-11-13-20(19)35-21-22(31(8)26(38)34(23(21)36)18-40-24(37)28(2,3)4)30-25(35)32-14-16-33(17-15-32)27(39)41-29(5,6)7;1-27(2,3)23(36)39-18-34-22(35)20-21(30(7)25(34)37)29-24(33(20)17-19-11-9-8-10-12-19)31-13-15-32(16-14-31)26(38)40-28(4,5)6;1-28-22-21(23(33)30(25(28)34)16-19(32)17-8-4-3-5-9-17)31(18-10-6-7-11-20(18)35-2)24(27-22)29-14-12-26-13-15-29;1-28-22-21(23(32)30(25(28)33)15-12-18-8-4-3-5-9-18)31(19-10-6-7-11-20(19)34-2)24(27-22)29-16-13-26-14-17-29;1-20(2,3)16(29)32-12-27-15(28)13-14(24(7)18(27)30)23-17(22-13)25-8-10-26(11-9-25)19(31)33-21(4,5)6;2*3-2(4,5)1(6)7/h9-13H,1,14-18H2,2-8H3;8-12H,13-18H2,1-7H3;3-11,26H,12-16H2,1-2H3;3-11,26H,12-17H2,1-2H3;8-12H2,1-7H3,(H,22,23);2*(H,6,7)
• InChIKey: VSPHCBZTBPQXBY-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 637.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 53
• Rotatable Bonds: 25
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2748.93
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is C=Cc1ccccc1-n1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c1c(=O)n(COC(=O)C(C)(C)C)c(=O)n2C.COc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.COc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2C.Cn1c(=O)n(COC(=O)C(C)(C)C)c(=O)c2[nH]c(N3CCN(C(=O)OC(C)(C)C)CC3)nc21.Cn1c(=O)n(COC(=O)C(C)(C)C)c(=O)c2c1nc(N1CCN(C(=O)OC(C)(C)C)CC1)n2Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 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)?

The InChIKey is VSPHCBZTBPQXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O6.C28H38N6O6.C25H26N6O4.C25H28N6O3.C21H32N6O6.2C2HF3O2/c1-9-19-12-10-11-13-20(19)35-21-22(31(8)26(38)34(23(21)36)18-40-24(37)28(2,3)4)30-25(35)32-14-16-33(17-15-32)27(39)41-29(5,6)7;1-27(2,3)23(36)39-18-34-22(35)20-21(30(7)25(34)37)29-24(33(20)17-19-11-9-8-10-12-19)31-13-15-32(16-14-31)26(38)40-28(4,5)6;1-28-22-21(23(33)30(25(28)34)16-19(32)17-8-4-3-5-9-17)31(18-10-6-7-11-20(18)35-2)24(27-22)29-14-12-26-13-15-29;1-28-22-21(23(32)30(25(28)33)15-12-18-8-4-3-5-9-18)31(19-10-6-7-11-20(19)34-2)24(27-22)29-16-13-26-14-17-29;1-20(2,3)16(29)32-12-27-15(28)13-14(24(7)18(27)30)23-17(22-13)25-8-10-26(11-9-25)19(31)33-21(4,5)6;2*3-2(4,5)1(6)7/h9-13H,1,14-18H2,2-8H3;8-12H,13-18H2,1-7H3;3-11,26H,12-16H2,1-2H3;3-11,26H,12-17H2,1-2H3;8-12H2,1-7H3,(H,22,23);2*(H,6,7).

What are the key properties of 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)?

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) has a molecular weight of 2748.93 g/mol, XLogP of 10.71, 25 rotatable bonds, 5 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 158520266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).