tert-butyl 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(2-formylphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzonitrile;7-(2-methoxyphenyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid)

C81H96F9N25O20 — CID 160726856

About tert-butyl 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(2-formylphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzonitrile;7-(2-methoxyphenyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid)

tert-butyl 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(2-formylphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzonitrile;7-(2-methoxyphenyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid) (PubChem CID 160726856) has the molecular formula C81H96F9N25O20 and a molecular weight of 1910.80 g/mol. Its IUPAC name is tert-butyl 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(2-formylphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzonitrile;7-(2-methoxyphenyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(2-formylphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzonitrile;7-(2-methoxyphenyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 160726856
• Molecular Formula: C81H96F9N25O20
• Molecular Weight: 1910.80 g/mol
• Exact Mass: 1909.71
• IUPAC Name: tert-butyl 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(2-formylphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzonitrile;7-(2-methoxyphenyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2[nH]c(N3CCN(C(=O)OC(C)(C)C)CC3)nc2n(C)c1=O.Cn1c(=O)c2c(nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2-c2ccccc2C=O)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNCC3)n2-c2ccccc2C#N)n(C)c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H28N6O5.C18H19N7O2.C18H22N6O3.C16H24N6O4.3C2HF3O2/c1-23(2,3)34-22(33)28-12-10-27(11-13-28)20-24-18-17(19(31)26(5)21(32)25(18)4)29(20)16-9-7-6-8-15(16)14-30;1-22-15-14(16(26)23(2)18(22)27)25(13-6-4-3-5-12(13)11-19)17(21-15)24-9-7-20-8-10-24;1-21-15-14(16(25)22(2)18(21)26)24(12-6-4-5-7-13(12)27-3)17(20-15)23-10-8-19-9-11-23;1-16(2,3)26-15(25)22-8-6-21(7-9-22)13-17-10-11(18-13)19(4)14(24)20(5)12(10)23;3*3-2(4,5)1(6)7/h6-9,14H,10-13H2,1-5H3;3-6,20H,7-10H2,1-2H3;4-7,19H,8-11H2,1-3H3;6-9H2,1-5H3,(H,17,18);3*(H,6,7)
• InChIKey: DGAWNDQJQQACSL-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 516.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 9
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1910.80
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(2-formylphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzonitrile;7-(2-methoxyphenyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(2-formylphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzonitrile;7-(2-methoxyphenyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid) (CID 160726856) is tert-butyl 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(2-formylphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzonitrile;7-(2-methoxyphenyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for tert-butyl 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(2-formylphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzonitrile;7-(2-methoxyphenyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for tert-butyl 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(2-formylphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzonitrile;7-(2-methoxyphenyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid) is COc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C.Cn1c(=O)c2[nH]c(N3CCN(C(=O)OC(C)(C)C)CC3)nc2n(C)c1=O.Cn1c(=O)c2c(nc(N3CCN(C(=O)OC(C)(C)C)CC3)n2-c2ccccc2C=O)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNCC3)n2-c2ccccc2C#N)n(C)c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(2-formylphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzonitrile;7-(2-methoxyphenyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is DGAWNDQJQQACSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O5.C18H19N7O2.C18H22N6O3.C16H24N6O4.3C2HF3O2/c1-23(2,3)34-22(33)28-12-10-27(11-13-28)20-24-18-17(19(31)26(5)21(32)25(18)4)29(20)16-9-7-6-8-15(16)14-30;1-22-15-14(16(26)23(2)18(22)27)25(13-6-4-3-5-12(13)11-19)17(21-15)24-9-7-20-8-10-24;1-21-15-14(16(25)22(2)18(21)26)24(12-6-4-5-7-13(12)27-3)17(20-15)23-10-8-19-9-11-23;1-16(2,3)26-15(25)22-8-6-21(7-9-22)13-17-10-11(18-13)19(4)14(24)20(5)12(10)23;3*3-2(4,5)1(6)7/h6-9,14H,10-13H2,1-5H3;3-6,20H,7-10H2,1-2H3;4-7,19H,8-11H2,1-3H3;6-9H2,1-5H3,(H,17,18);3*(H,6,7).

What are the key properties of tert-butyl 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(2-formylphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzonitrile;7-(2-methoxyphenyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid)?

tert-butyl 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(2-formylphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzonitrile;7-(2-methoxyphenyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1910.80 g/mol, XLogP of 2.76, 9 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxylate;tert-butyl 4-[7-(2-formylphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylate;2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzonitrile;7-(2-methoxyphenyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160726856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).