3-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;methyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetate;tris(2,2,2-trifluoroacetic acid)

C89H107F9N28O20 — CID 160625341

About 3-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;methyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetate;tris(2,2,2-trifluoroacetic acid)

3-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;methyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetate;tris(2,2,2-trifluoroacetic acid) (PubChem CID 160625341) has the molecular formula C89H107F9N28O20 and a molecular weight of 2059.99 g/mol. Its IUPAC name is 3-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;methyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetate;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;methyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetate;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 160625341
• Molecular Formula: C89H107F9N28O20
• Molecular Weight: 2059.99 g/mol
• Exact Mass: 2058.81
• IUPAC Name: 3-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;methyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetate;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2[nH]c(=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC(=O)OC.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2Cc1ccccc1.CC#CCn1cnc2[nH]c(=O)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24N6O2.C19H26N6O4.C17H22N6O4.C16H22N6O2.C10H10N4O2.3C2HF3O2/c1-3-4-12-26-17-18(23-20(26)25-13-10-22-11-14-25)27(21(29)24(2)19(17)28)15-16-8-6-5-7-9-16;1-6-7-8-25-13-14(21-17(27)22(5)15(13)26)20-16(25)23-9-11-24(12-10-23)18(28)29-19(2,3)4;1-4-5-8-22-13-14(19-16(22)21-9-6-18-7-10-21)23(11-12(24)27-3)17(26)20(2)15(13)25;1-4-6-9-22-12-13(18-15(22)20-10-7-17-8-11-20)21(5-2)16(24)19(3)14(12)23;1-3-4-5-14-6-11-8-7(14)9(15)13(2)10(16)12-8;3*3-2(4,5)1(6)7/h5-9,22H,10-15H2,1-2H3;8-12H2,1-5H3,(H,21,27);18H,6-11H2,1-3H3;17H,5,7-11H2,1-3H3;6H,5H2,1-2H3,(H,12,16);3*(H,6,7)
• InChIKey: VEGKCDGQLDXXEW-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 547.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 14
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2059.99
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;methyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetate;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;methyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetate;tris(2,2,2-trifluoroacetic acid) (CID 160625341) is 3-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;methyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetate;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;methyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetate;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;methyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetate;tris(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2[nH]c(=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC(=O)OC.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2Cc1ccccc1.CC#CCn1cnc2[nH]c(=O)n(C)c(=O)c21.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 3-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;methyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetate;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is VEGKCDGQLDXXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2.C19H26N6O4.C17H22N6O4.C16H22N6O2.C10H10N4O2.3C2HF3O2/c1-3-4-12-26-17-18(23-20(26)25-13-10-22-11-14-25)27(21(29)24(2)19(17)28)15-16-8-6-5-7-9-16;1-6-7-8-25-13-14(21-17(27)22(5)15(13)26)20-16(25)23-9-11-24(12-10-23)18(28)29-19(2,3)4;1-4-5-8-22-13-14(19-16(22)21-9-6-18-7-10-21)23(11-12(24)27-3)17(26)20(2)15(13)25;1-4-6-9-22-12-13(18-15(22)20-10-7-17-8-11-20)21(5-2)16(24)19(3)14(12)23;1-3-4-5-14-6-11-8-7(14)9(15)13(2)10(16)12-8;3*3-2(4,5)1(6)7/h5-9,22H,10-15H2,1-2H3;8-12H2,1-5H3,(H,21,27);18H,6-11H2,1-3H3;17H,5,7-11H2,1-3H3;6H,5H2,1-2H3,(H,12,16);3*(H,6,7).

What are the key properties of 3-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;methyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetate;tris(2,2,2-trifluoroacetic acid)?

3-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;methyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetate;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 2059.99 g/mol, XLogP of 0.08, 14 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;tert-butyl 4-(7-but-2-ynyl-1-methyl-2,6-dioxo-3H-purin-8-yl)piperazine-1-carboxylate;7-but-2-ynyl-3-ethyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3H-purine-2,6-dione;methyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetate;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160625341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).