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-but-2-ynyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one;2,2,2-trifluoroacetic acid

C105H128Cl3F3N26O24 — CID 158537774

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-but-2-ynyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one;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-but-2-ynyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 158537774) has the molecular formula C105H128Cl3F3N26O24 and a molecular weight of 2301.69 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-but-2-ynyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one;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-but-2-ynyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one;2,2,2-trifluoroacetic acid
• PubChem CID: 158537774
• Molecular Formula: C105H128Cl3F3N26O24
• Molecular Weight: 2301.69 g/mol
• Exact Mass: 2298.86
• 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-but-2-ynyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one;2,2,2-trifluoroacetic acid
• SMILES: CC#CCn1cnc2[nH]c(=O)n(C)c(=O)c21.CC#CCn1cnc2c1c(=O)n(C)c(=O)n2COC(=O)C(C)(C)C.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.O=C(O)C(F)(F)F.O=c1[nH]c(OC2CCC2)nc2nc(N3CCNCC3)n(-c3ccccc3Cl)c12
• InChI: InChI=1S/C32H43ClN6O8.C26H33ClN6O6.C19H21ClN6O2.C16H20N4O4.C10H10N4O2.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;20-13-6-1-2-7-14(13)26-15-16(23-19(26)25-10-8-21-9-11-25)22-18(24-17(15)27)28-12-4-3-5-12;1-6-7-8-19-9-17-12-11(19)13(21)18(5)15(23)20(12)10-24-14(22)16(2,3)4;1-3-4-5-14-6-11-8-7(14)9(15)13(2)10(16)12-8;3-2(4,5)1(6)7/h10-13H,14-19H2,1-9H3;7-10H,11-15H2,1-6H3,(H,29,36);1-2,6-7,12,21H,3-5,8-11H2,(H,22,24,27);9H,8,10H2,1-5H3;6H,5H2,1-2H3,(H,12,16);(H,6,7)
• InChIKey: MVMBXZPDZCMAEQ-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 565.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 44
• Rotatable Bonds: 18
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2301.69
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-but-2-ynyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one;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-but-2-ynyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one;2,2,2-trifluoroacetic acid (CID 158537774) 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-but-2-ynyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one;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-but-2-ynyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one;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-but-2-ynyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1cnc2[nH]c(=O)n(C)c(=O)c21.CC#CCn1cnc2c1c(=O)n(C)c(=O)n2COC(=O)C(C)(C)C.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.O=C(O)C(F)(F)F.O=c1[nH]c(OC2CCC2)nc2nc(N3CCNCC3)n(-c3ccccc3Cl)c12.

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-but-2-ynyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one;2,2,2-trifluoroacetic acid?

The InChIKey is MVMBXZPDZCMAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN6O8.C26H33ClN6O6.C19H21ClN6O2.C16H20N4O4.C10H10N4O2.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;20-13-6-1-2-7-14(13)26-15-16(23-19(26)25-10-8-21-9-11-25)22-18(24-17(15)27)28-12-4-3-5-12;1-6-7-8-19-9-17-12-11(19)13(21)18(5)15(23)20(12)10-24-14(22)16(2,3)4;1-3-4-5-14-6-11-8-7(14)9(15)13(2)10(16)12-8;3-2(4,5)1(6)7/h10-13H,14-19H2,1-9H3;7-10H,11-15H2,1-6H3,(H,29,36);1-2,6-7,12,21H,3-5,8-11H2,(H,22,24,27);9H,8,10H2,1-5H3;6H,5H2,1-2H3,(H,12,16);(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-but-2-ynyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one;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-but-2-ynyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 2301.69 g/mol, XLogP of 9.94, 18 rotatable bonds, 5 hydrogen bond donors, and 44 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-but-2-ynyl-1-methyl-2,6-dioxopurin-3-yl)methyl 2,2-dimethylpropanoate;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;7-(2-chlorophenyl)-2-cyclobutyloxy-8-piperazin-1-yl-1H-purin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158537774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).