7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

C92H100F12N24O18 — CID 159529193

About 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159529193) has the molecular formula C92H100F12N24O18 and a molecular weight of 2057.94 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159529193
• Molecular Formula: C92H100F12N24O18
• Molecular Weight: 2057.94 g/mol
• Exact Mass: 2056.75
• IUPAC Name: 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3cccc(OC)c3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3OC)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.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C21H24N6O3.2C21H24N6O2.4C2HF3O2/c1-4-5-11-27-17-18(23-20(27)26-12-9-22-10-13-26)24-21(25(2)19(17)28)30-16-8-6-7-15(14-16)29-3;1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(2)19(17)28)30-16-9-7-6-8-15(16)29-3;1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(3)19(17)28)29-16-8-6-15(2)7-9-16;1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(3)19(17)28)29-16-9-7-6-8-15(16)2;4*3-2(4,5)1(6)7/h6-8,14,22H,9-13H2,1-3H3;6-9,22H,10-14H2,1-3H3;2*6-9,22H,10-14H2,1-3H3;4*(H,6,7)
• InChIKey: NAXAMYWIZWPWFP-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 476.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 18
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2057.94
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

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-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 159529193) is 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3cccc(OC)c3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3OC)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.O=C(O)C(F)(F)F.

What is the InChIKey of 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is NAXAMYWIZWPWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H24N6O3.2C21H24N6O2.4C2HF3O2/c1-4-5-11-27-17-18(23-20(27)26-12-9-22-10-13-26)24-21(25(2)19(17)28)30-16-8-6-7-15(14-16)29-3;1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(2)19(17)28)30-16-9-7-6-8-15(16)29-3;1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(3)19(17)28)29-16-8-6-15(2)7-9-16;1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(3)19(17)28)29-16-9-7-6-8-15(16)2;4*3-2(4,5)1(6)7/h6-8,14,22H,9-13H2,1-3H3;6-9,22H,10-14H2,1-3H3;2*6-9,22H,10-14H2,1-3H3;4*(H,6,7).

What are the key properties of 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2057.94 g/mol, XLogP of 8.59, 18 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-(2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159529193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).