7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-(2-ethoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-(2-oxopyrrolidin-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propan-2-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid);hydrochloride

C79H105ClF9N25O17 — CID 158357027

About 7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-(2-ethoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-(2-oxopyrrolidin-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propan-2-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid);hydrochloride

7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-(2-ethoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-(2-oxopyrrolidin-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propan-2-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid);hydrochloride (PubChem CID 158357027) has the molecular formula C79H105ClF9N25O17 and a molecular weight of 1883.30 g/mol. Its IUPAC name is 7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-(2-ethoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-(2-oxopyrrolidin-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propan-2-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid);hydrochloride.

Molecular Properties

• Compound Name: 7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-(2-ethoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-(2-oxopyrrolidin-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propan-2-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid);hydrochloride
• PubChem CID: 158357027
• Molecular Formula: C79H105ClF9N25O17
• Molecular Weight: 1883.30 g/mol
• Exact Mass: 1881.77
• IUPAC Name: 7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-(2-ethoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-(2-oxopyrrolidin-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propan-2-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid);hydrochloride
• SMILES: CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C(C)C.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C1CCNC1=O.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC(=O)C(C)(C)C.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCOCC.Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H28N6O3.C18H23N7O3.C18H26N6O3.C17H24N6O2.3C2HF3O2.ClH/c1-6-7-10-25-15-16(22-18(25)24-11-8-21-9-12-24)26(13-14(27)20(2,3)4)19(29)23(5)17(15)28;1-3-4-9-24-13-14(21-17(24)23-10-7-19-8-11-23)25(12-5-6-20-15(12)26)18(28)22(2)16(13)27;1-4-6-9-23-14-15(20-17(23)22-10-7-19-8-11-22)24(12-13-27-5-2)18(26)21(3)16(14)25;1-5-6-9-22-13-14(19-16(22)21-10-7-18-8-11-21)23(12(2)3)17(25)20(4)15(13)24;3*3-2(4,5)1(6)7;/h21H,8-13H2,1-5H3;12,19H,5-11H2,1-2H3,(H,20,26);19H,5,7-13H2,1-3H3;12,18H,7-11H2,1-4H3;3*(H,6,7);1H
• InChIKey: BSZVGCLXNYHCGZ-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 475.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 16
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1883.30
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-(2-ethoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-(2-oxopyrrolidin-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propan-2-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid);hydrochloride?

The IUPAC name of 7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-(2-ethoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-(2-oxopyrrolidin-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propan-2-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid);hydrochloride (CID 158357027) is 7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-(2-ethoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-(2-oxopyrrolidin-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propan-2-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid);hydrochloride.

What is the SMILES notation for 7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-(2-ethoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-(2-oxopyrrolidin-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propan-2-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid);hydrochloride?

The canonical SMILES for 7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-(2-ethoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-(2-oxopyrrolidin-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propan-2-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid);hydrochloride is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C(C)C.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C1CCNC1=O.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC(=O)C(C)(C)C.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCOCC.Cl.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 7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-(2-ethoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-(2-oxopyrrolidin-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propan-2-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid);hydrochloride?

The InChIKey is BSZVGCLXNYHCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3.C18H23N7O3.C18H26N6O3.C17H24N6O2.3C2HF3O2.ClH/c1-6-7-10-25-15-16(22-18(25)24-11-8-21-9-12-24)26(13-14(27)20(2,3)4)19(29)23(5)17(15)28;1-3-4-9-24-13-14(21-17(24)23-10-7-19-8-11-23)25(12-5-6-20-15(12)26)18(28)22(2)16(13)27;1-4-6-9-23-14-15(20-17(23)22-10-7-19-8-11-22)24(12-13-27-5-2)18(26)21(3)16(14)25;1-5-6-9-22-13-14(19-16(22)21-10-7-18-8-11-21)23(12(2)3)17(25)20(4)15(13)24;3*3-2(4,5)1(6)7;/h21H,8-13H2,1-5H3;12,19H,5-11H2,1-2H3,(H,20,26);19H,5,7-13H2,1-3H3;12,18H,7-11H2,1-4H3;3*(H,6,7);1H.

What are the key properties of 7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-(2-ethoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-(2-oxopyrrolidin-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propan-2-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid);hydrochloride?

7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-(2-ethoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-(2-oxopyrrolidin-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propan-2-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid);hydrochloride has a molecular weight of 1883.30 g/mol, XLogP of -0.07, 16 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-(2-ethoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-3-(2-oxopyrrolidin-3-yl)-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propan-2-ylpurine-2,6-dione;tris(2,2,2-trifluoroacetic acid);hydrochloride is sourced from PubChem (CID 158357027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).