7-but-2-ynyl-1-[2-(4-chlorophenyl)-2-oxoethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;7-but-2-ynyl-3-methyl-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)

C96H100ClF12N25O19 — CID 159708298

About 7-but-2-ynyl-1-[2-(4-chlorophenyl)-2-oxoethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;7-but-2-ynyl-3-methyl-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-1-[2-(4-chlorophenyl)-2-oxoethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;7-but-2-ynyl-3-methyl-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159708298) has the molecular formula C96H100ClF12N25O19 and a molecular weight of 2171.44 g/mol. Its IUPAC name is 7-but-2-ynyl-1-[2-(4-chlorophenyl)-2-oxoethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;7-but-2-ynyl-3-methyl-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-1-[2-(4-chlorophenyl)-2-oxoethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;7-but-2-ynyl-3-methyl-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159708298
• Molecular Formula: C96H100ClF12N25O19
• Molecular Weight: 2171.44 g/mol
• Exact Mass: 2169.71
• IUPAC Name: 7-but-2-ynyl-1-[2-(4-chlorophenyl)-2-oxoethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;7-but-2-ynyl-3-methyl-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccc(Cl)cc1)c(=O)n2C.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOc1ccccc1)c(=O)n2C.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23ClN6O3.C22H23N7O2.C22H26N6O3.C22H24N6O3.4C2HF3O2/c1-3-4-11-28-18-19(25-21(28)27-12-9-24-10-13-27)26(2)22(32)29(20(18)31)14-17(30)15-5-7-16(23)8-6-15;1-3-4-11-28-18-19(25-21(28)27-12-9-24-10-13-27)26(2)22(31)29(20(18)30)15-17-8-6-5-7-16(17)14-23;1-3-4-12-27-18-19(24-21(27)26-13-10-23-11-14-26)25(2)22(30)28(20(18)29)15-16-31-17-8-6-5-7-9-17;1-3-4-12-27-18-19(24-21(27)26-13-10-23-11-14-26)25(2)22(31)28(20(18)30)15-17(29)16-8-6-5-7-9-16;4*3-2(4,5)1(6)7/h5-8,24H,9-14H2,1-2H3;5-8,24H,9-13,15H2,1-2H3;5-9,23H,10-16H2,1-2H3;5-9,23H,10-15H2,1-2H3;4*(H,6,7)
• InChIKey: LYIARCLTPMPAKE-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 524.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 20
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2171.44
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-[2-(4-chlorophenyl)-2-oxoethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;7-but-2-ynyl-3-methyl-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-1-[2-(4-chlorophenyl)-2-oxoethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;7-but-2-ynyl-3-methyl-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid) (CID 159708298) is 7-but-2-ynyl-1-[2-(4-chlorophenyl)-2-oxoethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;7-but-2-ynyl-3-methyl-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-1-[2-(4-chlorophenyl)-2-oxoethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;7-but-2-ynyl-3-methyl-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-1-[2-(4-chlorophenyl)-2-oxoethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;7-but-2-ynyl-3-methyl-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccc(Cl)cc1)c(=O)n2C.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOc1ccccc1)c(=O)n2C.CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C.O=C(O)C(F)(F)F.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-1-[2-(4-chlorophenyl)-2-oxoethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;7-but-2-ynyl-3-methyl-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is LYIARCLTPMPAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3.C22H23N7O2.C22H26N6O3.C22H24N6O3.4C2HF3O2/c1-3-4-11-28-18-19(25-21(28)27-12-9-24-10-13-27)26(2)22(32)29(20(18)31)14-17(30)15-5-7-16(23)8-6-15;1-3-4-11-28-18-19(25-21(28)27-12-9-24-10-13-27)26(2)22(31)29(20(18)30)15-17-8-6-5-7-16(17)14-23;1-3-4-12-27-18-19(24-21(27)26-13-10-23-11-14-26)25(2)22(30)28(20(18)29)15-16-31-17-8-6-5-7-9-17;1-3-4-12-27-18-19(24-21(27)26-13-10-23-11-14-26)25(2)22(31)28(20(18)30)15-17(29)16-8-6-5-7-9-16;4*3-2(4,5)1(6)7/h5-8,24H,9-14H2,1-2H3;5-8,24H,9-13,15H2,1-2H3;5-9,23H,10-16H2,1-2H3;5-9,23H,10-15H2,1-2H3;4*(H,6,7).

What are the key properties of 7-but-2-ynyl-1-[2-(4-chlorophenyl)-2-oxoethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;7-but-2-ynyl-3-methyl-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-1-[2-(4-chlorophenyl)-2-oxoethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;7-but-2-ynyl-3-methyl-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2171.44 g/mol, XLogP of 4.27, 20 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-1-[2-(4-chlorophenyl)-2-oxoethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzonitrile;7-but-2-ynyl-3-methyl-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione;7-but-2-ynyl-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159708298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).