tert-butyl 4-[2-chloro-7-(2-chlorophenyl)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-3-(2,2-dimethylpropanoyloxymethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[2,6-dichloro-7-(2-chlorophenyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-(2-chlorophenyl)-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid

C111H129Cl8F3N30O21 — CID 161015268

About tert-butyl 4-[2-chloro-7-(2-chlorophenyl)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-3-(2,2-dimethylpropanoyloxymethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[2,6-dichloro-7-(2-chlorophenyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-(2-chlorophenyl)-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid

tert-butyl 4-[2-chloro-7-(2-chlorophenyl)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-3-(2,2-dimethylpropanoyloxymethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[2,6-dichloro-7-(2-chlorophenyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-(2-chlorophenyl)-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid (PubChem CID 161015268) has the molecular formula C111H129Cl8F3N30O21 and a molecular weight of 2560.06 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-7-(2-chlorophenyl)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-3-(2,2-dimethylpropanoyloxymethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[2,6-dichloro-7-(2-chlorophenyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-(2-chlorophenyl)-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[2-chloro-7-(2-chlorophenyl)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-3-(2,2-dimethylpropanoyloxymethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[2,6-dichloro-7-(2-chlorophenyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-(2-chlorophenyl)-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 161015268
• Molecular Formula: C111H129Cl8F3N30O21
• Molecular Weight: 2560.06 g/mol
• Exact Mass: 2554.74
• IUPAC Name: tert-butyl 4-[2-chloro-7-(2-chlorophenyl)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-3-(2,2-dimethylpropanoyloxymethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[2,6-dichloro-7-(2-chlorophenyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-(2-chlorophenyl)-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc3nc(Cl)nc(Cl)c3n2-c2ccccc2Cl)CC1.CCOC(=O)COc1nc2nc(N3CCNCC3)n(-c3ccccc3Cl)c2c(=O)n1C.Cn1c(=O)[nH]c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)n(-c3ccccc3Cl)c2c1=O.Cn1c(=O)c2c(nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2-c2ccccc2Cl)n(COC(=O)C(C)(C)C)c1=O.Cn1c(Cl)nc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)n(-c3ccccc3Cl)c2c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H35ClN6O6.C21H24Cl2N6O3.C21H25ClN6O4.C20H21Cl3N6O2.C20H23ClN6O4.C2HF3O2/c1-26(2,3)22(36)39-16-33-20-19(21(35)30(7)24(33)37)34(18-11-9-8-10-17(18)28)23(29-20)31-12-14-32(15-13-31)25(38)40-27(4,5)6;1-21(2,3)32-20(31)28-11-9-27(10-12-28)19-25-16-15(17(30)26(4)18(23)24-16)29(19)14-8-6-5-7-13(14)22;1-21(2,3)32-20(31)27-11-9-26(10-12-27)18-23-16-15(17(29)25(4)19(30)24-16)28(18)14-8-6-5-7-13(14)22;1-20(2,3)31-19(30)28-10-8-27(9-11-28)18-26-16-14(15(22)24-17(23)25-16)29(18)13-7-5-4-6-12(13)21;1-3-30-15(28)12-31-20-24-17-16(18(29)25(20)2)27(14-7-5-4-6-13(14)21)19(23-17)26-10-8-22-9-11-26;3-2(4,5)1(6)7/h8-11H,12-16H2,1-7H3;5-8H,9-12H2,1-4H3;5-8H,9-12H2,1-4H3,(H,24,30);4-7H,8-11H2,1-3H3;4-7,22H,3,8-12H2,1-2H3;(H,6,7)
• InChIKey: JZTHVXRCXIRFDH-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 529.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 45
• Rotatable Bonds: 16
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2560.06
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	45

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-[2-chloro-7-(2-chlorophenyl)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-3-(2,2-dimethylpropanoyloxymethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[2,6-dichloro-7-(2-chlorophenyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-(2-chlorophenyl)-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[2-chloro-7-(2-chlorophenyl)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-3-(2,2-dimethylpropanoyloxymethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[2,6-dichloro-7-(2-chlorophenyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-(2-chlorophenyl)-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid (CID 161015268) is tert-butyl 4-[2-chloro-7-(2-chlorophenyl)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-3-(2,2-dimethylpropanoyloxymethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[2,6-dichloro-7-(2-chlorophenyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-(2-chlorophenyl)-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-[2-chloro-7-(2-chlorophenyl)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-3-(2,2-dimethylpropanoyloxymethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[2,6-dichloro-7-(2-chlorophenyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-(2-chlorophenyl)-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-[2-chloro-7-(2-chlorophenyl)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-3-(2,2-dimethylpropanoyloxymethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[2,6-dichloro-7-(2-chlorophenyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-(2-chlorophenyl)-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCN(c2nc3nc(Cl)nc(Cl)c3n2-c2ccccc2Cl)CC1.CCOC(=O)COc1nc2nc(N3CCNCC3)n(-c3ccccc3Cl)c2c(=O)n1C.Cn1c(=O)[nH]c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)n(-c3ccccc3Cl)c2c1=O.Cn1c(=O)c2c(nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2-c2ccccc2Cl)n(COC(=O)C(C)(C)C)c1=O.Cn1c(Cl)nc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)n(-c3ccccc3Cl)c2c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[2-chloro-7-(2-chlorophenyl)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-3-(2,2-dimethylpropanoyloxymethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[2,6-dichloro-7-(2-chlorophenyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-(2-chlorophenyl)-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid?

The InChIKey is JZTHVXRCXIRFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O6.C21H24Cl2N6O3.C21H25ClN6O4.C20H21Cl3N6O2.C20H23ClN6O4.C2HF3O2/c1-26(2,3)22(36)39-16-33-20-19(21(35)30(7)24(33)37)34(18-11-9-8-10-17(18)28)23(29-20)31-12-14-32(15-13-31)25(38)40-27(4,5)6;1-21(2,3)32-20(31)28-11-9-27(10-12-28)19-25-16-15(17(30)26(4)18(23)24-16)29(19)14-8-6-5-7-13(14)22;1-21(2,3)32-20(31)27-11-9-26(10-12-27)18-23-16-15(17(29)25(4)19(30)24-16)28(18)14-8-6-5-7-13(14)22;1-20(2,3)31-19(30)28-10-8-27(9-11-28)18-26-16-14(15(22)24-17(23)25-16)29(18)13-7-5-4-6-12(13)21;1-3-30-15(28)12-31-20-24-17-16(18(29)25(20)2)27(14-7-5-4-6-13(14)21)19(23-17)26-10-8-22-9-11-26;3-2(4,5)1(6)7/h8-11H,12-16H2,1-7H3;5-8H,9-12H2,1-4H3;5-8H,9-12H2,1-4H3,(H,24,30);4-7H,8-11H2,1-3H3;4-7,22H,3,8-12H2,1-2H3;(H,6,7).

What are the key properties of tert-butyl 4-[2-chloro-7-(2-chlorophenyl)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-3-(2,2-dimethylpropanoyloxymethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[2,6-dichloro-7-(2-chlorophenyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-(2-chlorophenyl)-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid?

tert-butyl 4-[2-chloro-7-(2-chlorophenyl)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-3-(2,2-dimethylpropanoyloxymethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[2,6-dichloro-7-(2-chlorophenyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-(2-chlorophenyl)-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid has a molecular weight of 2560.06 g/mol, XLogP of 15.34, 16 rotatable bonds, 3 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-chloro-7-(2-chlorophenyl)-1-methyl-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-3-(2,2-dimethylpropanoyloxymethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[2,6-dichloro-7-(2-chlorophenyl)purin-8-yl]piperazine-1-carboxylate;ethyl 2-[7-(2-chlorophenyl)-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl]oxyacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161015268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).