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

C92H94F12N26O16S — CID 158945405

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

7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158945405) has the molecular formula C92H94F12N26O16S and a molecular weight of 2079.97 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158945405
• Molecular Formula: C92H94F12N26O16S
• Molecular Weight: 2079.97 g/mol
• Exact Mass: 2078.69
• IUPAC Name: 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(Oc3cccc(C)c3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3SC)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.[C-]#[N+]c1ccc(Oc2nc3nc(N4CCNCC4)n(CC#CC)c3c(=O)n2C)cc1.[C-]#[N+]c1cccc(Oc2nc3nc(N4CCNCC4)n(CC#CC)c3c(=O)n2C)c1
• InChI: InChI=1S/2C21H21N7O2.C21H24N6O2S.C21H24N6O2.4C2HF3O2/c1-4-5-12-28-17-18(24-20(28)27-13-10-23-11-14-27)25-21(26(3)19(17)29)30-16-8-6-15(22-2)7-9-16;1-4-5-11-28-17-18(24-20(28)27-12-9-23-10-13-27)25-21(26(3)19(17)29)30-16-8-6-7-15(14-16)22-2;1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(2)19(17)28)29-15-8-6-7-9-16(15)30-3;1-4-5-11-27-17-18(23-20(27)26-12-9-22-10-13-26)24-21(25(3)19(17)28)29-16-8-6-7-15(2)14-16;4*3-2(4,5)1(6)7/h6-9,23H,10-14H2,1,3H3;6-8,14,23H,9-13H2,1,3H3;6-9,22H,10-14H2,1-3H3;6-8,14,22H,9-13H2,1-3H3;4*(H,6,7)
• InChIKey: VLFAXPUYVWRHFK-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 466.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 17
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2079.97
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 158945405) is 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(Oc3cccc(C)c3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3SC)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.[C-]#[N+]c1ccc(Oc2nc3nc(N4CCNCC4)n(CC#CC)c3c(=O)n2C)cc1.[C-]#[N+]c1cccc(Oc2nc3nc(N4CCNCC4)n(CC#CC)c3c(=O)n2C)c1.

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

The InChIKey is VLFAXPUYVWRHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21N7O2.C21H24N6O2S.C21H24N6O2.4C2HF3O2/c1-4-5-12-28-17-18(24-20(28)27-13-10-23-11-14-27)25-21(26(3)19(17)29)30-16-8-6-15(22-2)7-9-16;1-4-5-11-28-17-18(24-20(28)27-12-9-23-10-13-27)25-21(26(3)19(17)29)30-16-8-6-7-15(14-16)22-2;1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(2)19(17)28)29-15-8-6-7-9-16(15)30-3;1-4-5-11-27-17-18(23-20(27)26-12-9-22-10-13-26)24-21(25(3)19(17)28)29-16-8-6-7-15(2)14-16;4*3-2(4,5)1(6)7/h6-9,23H,10-14H2,1,3H3;6-8,14,23H,9-13H2,1,3H3;6-9,22H,10-14H2,1-3H3;6-8,14,22H,9-13H2,1-3H3;4*(H,6,7).

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

7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2079.97 g/mol, XLogP of 10.09, 17 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-(3-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-isocyanophenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158945405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).