tert-butyl 4-[7-(2-chlorophenyl)-1,3-bis(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-ethyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

C100H123Cl4F3N22O24 — CID 158784102

About tert-butyl 4-[7-(2-chlorophenyl)-1,3-bis(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-ethyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

tert-butyl 4-[7-(2-chlorophenyl)-1,3-bis(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-ethyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 158784102) has the molecular formula C100H123Cl4F3N22O24 and a molecular weight of 2216.02 g/mol. Its IUPAC name is tert-butyl 4-[7-(2-chlorophenyl)-1,3-bis(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-ethyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(2-chlorophenyl)-1,3-bis(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-ethyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 158784102
• Molecular Formula: C100H123Cl4F3N22O24
• Molecular Weight: 2216.02 g/mol
• Exact Mass: 2212.78
• IUPAC Name: tert-butyl 4-[7-(2-chlorophenyl)-1,3-bis(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-ethyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)C(=O)OCn1c(=O)c2c(ncn2-c2ccccc2Cl)n(COC(=O)C(C)(C)C)c1=O.CC(C)(C)OC(=O)N1CCN(c2nc3[nH]c(=O)n(COC(=O)C(C)(C)C)c(=O)c3n2-c2ccccc2Cl)CC1.CC(C)(C)OC(=O)N1CCN(c2nc3c(c(=O)n(COC(=O)C(C)(C)C)c(=O)n3COC(=O)C(C)(C)C)n2-c2ccccc2Cl)CC1.CCn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H43ClN6O8.C26H33ClN6O6.C23H27ClN4O6.C17H19ClN6O2.C2HF3O2/c1-30(2,3)25(41)45-18-37-23-22(24(40)38(28(37)43)19-46-26(42)31(4,5)6)39(21-13-11-10-12-20(21)33)27(34-23)35-14-16-36(17-15-35)29(44)47-32(7,8)9;1-25(2,3)21(35)38-15-32-20(34)18-19(29-23(32)36)28-22(33(18)17-10-8-7-9-16(17)27)30-11-13-31(14-12-30)24(37)39-26(4,5)6;1-22(2,3)19(30)33-12-27-17-16(26(11-25-17)15-10-8-7-9-14(15)24)18(29)28(21(27)32)13-34-20(31)23(4,5)6;1-2-23-14-13(15(25)21-17(23)26)24(12-6-4-3-5-11(12)18)16(20-14)22-9-7-19-8-10-22;3-2(4,5)1(6)7/h10-13H,14-19H2,1-9H3;7-10H,11-15H2,1-6H3,(H,29,36);7-11H,12-13H2,1-6H3;3-6,19H,2,7-10H2,1H3,(H,21,25,26);(H,6,7)
• InChIKey: MVICNLMERWCZBW-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 518.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 41
• Rotatable Bonds: 18
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2216.02
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	41

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-(2-chlorophenyl)-1,3-bis(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-ethyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[7-(2-chlorophenyl)-1,3-bis(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-ethyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 158784102) is tert-butyl 4-[7-(2-chlorophenyl)-1,3-bis(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-ethyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-[7-(2-chlorophenyl)-1,3-bis(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-ethyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-[7-(2-chlorophenyl)-1,3-bis(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-ethyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CC(C)(C)C(=O)OCn1c(=O)c2c(ncn2-c2ccccc2Cl)n(COC(=O)C(C)(C)C)c1=O.CC(C)(C)OC(=O)N1CCN(c2nc3[nH]c(=O)n(COC(=O)C(C)(C)C)c(=O)c3n2-c2ccccc2Cl)CC1.CC(C)(C)OC(=O)N1CCN(c2nc3c(c(=O)n(COC(=O)C(C)(C)C)c(=O)n3COC(=O)C(C)(C)C)n2-c2ccccc2Cl)CC1.CCn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[7-(2-chlorophenyl)-1,3-bis(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-ethyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

The InChIKey is MVICNLMERWCZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN6O8.C26H33ClN6O6.C23H27ClN4O6.C17H19ClN6O2.C2HF3O2/c1-30(2,3)25(41)45-18-37-23-22(24(40)38(28(37)43)19-46-26(42)31(4,5)6)39(21-13-11-10-12-20(21)33)27(34-23)35-14-16-36(17-15-35)29(44)47-32(7,8)9;1-25(2,3)21(35)38-15-32-20(34)18-19(29-23(32)36)28-22(33(18)17-10-8-7-9-16(17)27)30-11-13-31(14-12-30)24(37)39-26(4,5)6;1-22(2,3)19(30)33-12-27-17-16(26(11-25-17)15-10-8-7-9-14(15)24)18(29)28(21(27)32)13-34-20(31)23(4,5)6;1-2-23-14-13(15(25)21-17(23)26)24(12-6-4-3-5-11(12)18)16(20-14)22-9-7-19-8-10-22;3-2(4,5)1(6)7/h10-13H,14-19H2,1-9H3;7-10H,11-15H2,1-6H3,(H,29,36);7-11H,12-13H2,1-6H3;3-6,19H,2,7-10H2,1H3,(H,21,25,26);(H,6,7).

What are the key properties of tert-butyl 4-[7-(2-chlorophenyl)-1,3-bis(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-ethyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

tert-butyl 4-[7-(2-chlorophenyl)-1,3-bis(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-ethyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 2216.02 g/mol, XLogP of 11.97, 18 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(2-chlorophenyl)-1,3-bis(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxo-3H-purin-8-yl]piperazine-1-carboxylate;[7-(2-chlorophenyl)-1-(2,2-dimethylpropanoyloxymethyl)-2,6-dioxopurin-3-yl]methyl 2,2-dimethylpropanoate;7-(2-chlorophenyl)-3-ethyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158784102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).