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;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)

C92H96F12N24O20 — CID 159310671

About 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;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)

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;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159310671) has the molecular formula C92H96F12N24O20 and a molecular weight of 2085.90 g/mol. Its IUPAC name is 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;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 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;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159310671
• Molecular Formula: C92H96F12N24O20
• Molecular Weight: 2085.90 g/mol
• Exact Mass: 2084.70
• IUPAC Name: 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;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(=O)O)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3cccc(C(=O)O)c3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C)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/2C21H22N6O4.2C21H24N6O2.4C2HF3O2/c1-3-4-11-27-16-17(23-20(27)26-12-9-22-10-13-26)24-21(25(2)18(16)28)31-15-7-5-14(6-8-15)19(29)30;1-3-4-10-27-16-17(23-20(27)26-11-8-22-9-12-26)24-21(25(2)18(16)28)31-15-7-5-6-14(13-15)19(29)30;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/h5-8,22H,9-13H2,1-2H3,(H,29,30);5-7,13,22H,8-12H2,1-2H3,(H,29,30);2*6-9,22H,10-14H2,1-3H3;4*(H,6,7)
• InChIKey: MHPWWFMEHKLZEO-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 532.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 18
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2085.90
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	10
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-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;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 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;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;tetrakis(2,2,2-trifluoroacetic acid) (CID 159310671) is 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;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;tetrakis(2,2,2-trifluoroacetic acid).

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

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

The InChIKey is MHPWWFMEHKLZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22N6O4.2C21H24N6O2.4C2HF3O2/c1-3-4-11-27-16-17(23-20(27)26-12-9-22-10-13-26)24-21(25(2)18(16)28)31-15-7-5-14(6-8-15)19(29)30;1-3-4-10-27-16-17(23-20(27)26-11-8-22-9-12-26)24-21(25(2)18(16)28)31-15-7-5-6-14(13-15)19(29)30;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/h5-8,22H,9-13H2,1-2H3,(H,29,30);5-7,13,22H,8-12H2,1-2H3,(H,29,30);2*6-9,22H,10-14H2,1-3H3;4*(H,6,7).

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

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;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2085.90 g/mol, XLogP of 7.97, 18 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 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;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159310671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).