tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;ethyl 2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetate;bis(2,2,2-trifluoroacetic acid)

C99H116F6N24O24 — CID 158975197

About tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;ethyl 2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetate;bis(2,2,2-trifluoroacetic acid)

tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;ethyl 2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158975197) has the molecular formula C99H116F6N24O24 and a molecular weight of 2140.15 g/mol. Its IUPAC name is tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;ethyl 2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;ethyl 2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158975197
• Molecular Formula: C99H116F6N24O24
• Molecular Weight: 2140.15 g/mol
• Exact Mass: 2138.85
• IUPAC Name: tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;ethyl 2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetate;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=Cc1ccccc1-n1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c1c(=O)[nH]c(=O)n2CC(=O)OCC.C=Cc1ccccc1-n1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c1c(=O)n(C)c(=O)n2CC(=O)OCC.C=Cc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC(=O)O.C=Cc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC(=O)OCC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34N6O6.C26H32N6O6.C22H26N6O4.C20H22N6O4.2C2HF3O2/c1-7-18-11-9-10-12-19(18)33-21-22(32(17-20(34)38-8-2)25(36)29(6)23(21)35)28-24(33)30-13-15-31(16-14-30)26(37)39-27(3,4)5;1-6-17-10-8-9-11-18(17)32-20-21(31(16-19(33)37-7-2)24(35)28-22(20)34)27-23(32)29-12-14-30(15-13-29)25(36)38-26(3,4)5;1-4-15-8-6-7-9-16(15)28-18-19(24-21(28)26-12-10-23-11-13-26)27(14-17(29)32-5-2)22(31)25(3)20(18)30;1-3-13-6-4-5-7-14(13)26-16-17(22-19(26)24-10-8-21-9-11-24)25(12-15(27)28)20(30)23(2)18(16)29;2*3-2(4,5)1(6)7/h7,9-12H,1,8,13-17H2,2-6H3;6,8-11H,1,7,12-16H2,2-5H3,(H,28,34,35);4,6-9,23H,1,5,10-14H2,2-3H3;3-7,21H,1,8-12H2,2H3,(H,27,28);2*(H,6,7)
• InChIKey: RLORXCXLJAWKSO-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 545.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 23
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2140.15
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

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-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;ethyl 2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;ethyl 2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetate;bis(2,2,2-trifluoroacetic acid) (CID 158975197) is tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;ethyl 2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;ethyl 2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;ethyl 2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetate;bis(2,2,2-trifluoroacetic acid) is C=Cc1ccccc1-n1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c1c(=O)[nH]c(=O)n2CC(=O)OCC.C=Cc1ccccc1-n1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c1c(=O)n(C)c(=O)n2CC(=O)OCC.C=Cc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC(=O)O.C=Cc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC(=O)OCC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;ethyl 2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RLORXCXLJAWKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O6.C26H32N6O6.C22H26N6O4.C20H22N6O4.2C2HF3O2/c1-7-18-11-9-10-12-19(18)33-21-22(32(17-20(34)38-8-2)25(36)29(6)23(21)35)28-24(33)30-13-15-31(16-14-30)26(37)39-27(3,4)5;1-6-17-10-8-9-11-18(17)32-20-21(31(16-19(33)37-7-2)24(35)28-22(20)34)27-23(32)29-12-14-30(15-13-29)25(36)38-26(3,4)5;1-4-15-8-6-7-9-16(15)28-18-19(24-21(28)26-12-10-23-11-13-26)27(14-17(29)32-5-2)22(31)25(3)20(18)30;1-3-13-6-4-5-7-14(13)26-16-17(22-19(26)24-10-8-21-9-11-24)25(12-15(27)28)20(30)23(2)18(16)29;2*3-2(4,5)1(6)7/h7,9-12H,1,8,13-17H2,2-6H3;6,8-11H,1,7,12-16H2,2-5H3,(H,28,34,35);4,6-9,23H,1,5,10-14H2,2-3H3;3-7,21H,1,8-12H2,2H3,(H,27,28);2*(H,6,7).

What are the key properties of tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;ethyl 2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetate;bis(2,2,2-trifluoroacetic acid)?

tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;ethyl 2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2140.15 g/mol, XLogP of 6.08, 23 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-[7-(2-ethenylphenyl)-3-(2-ethoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid;ethyl 2-[7-(2-ethenylphenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158975197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).