2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid)

C95H97F13N24O23 — CID 159471509

About 2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid)

2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159471509) has the molecular formula C95H97F13N24O23 and a molecular weight of 2189.94 g/mol. Its IUPAC name is 2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159471509
• Molecular Formula: C95H97F13N24O23
• Molecular Weight: 2189.94 g/mol
• Exact Mass: 2188.70
• IUPAC Name: 2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(=O)O)cc3F)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(CC(=O)O)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3CC(=O)O)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/2C22H24N6O4.C22H24N6O3.C21H21FN6O4.4C2HF3O2/c1-3-4-11-28-18-19(24-21(28)27-12-9-23-10-13-27)25-22(26(2)20(18)31)32-16-7-5-15(6-8-16)14-17(29)30;1-3-4-11-28-18-19(24-21(28)27-12-9-23-10-13-27)25-22(26(2)20(18)31)32-16-8-6-5-7-15(16)14-17(29)30;1-4-5-12-28-18-19(24-21(28)27-13-10-23-11-14-27)25-22(26(3)20(18)30)31-17-9-7-6-8-16(17)15(2)29;1-3-4-9-28-16-17(24-20(28)27-10-7-23-8-11-27)25-21(26(2)18(16)29)32-15-6-5-13(19(30)31)12-14(15)22;4*3-2(4,5)1(6)7/h2*5-8,23H,9-14H2,1-2H3,(H,29,30);6-9,23H,10-14H2,1-3H3;5-6,12,23H,7-11H2,1-2H3,(H,30,31);4*(H,6,7)
• InChIKey: YAMYVFVWCIYUTD-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 587.01 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 40
• Rotatable Bonds: 22
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2189.94
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	11
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 2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid) (CID 159471509) is 2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(=O)O)cc3F)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(CC(=O)O)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3CC(=O)O)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 2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is YAMYVFVWCIYUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H24N6O4.C22H24N6O3.C21H21FN6O4.4C2HF3O2/c1-3-4-11-28-18-19(24-21(28)27-12-9-23-10-13-27)25-22(26(2)20(18)31)32-16-7-5-15(6-8-16)14-17(29)30;1-3-4-11-28-18-19(24-21(28)27-12-9-23-10-13-27)25-22(26(2)20(18)31)32-16-8-6-5-7-15(16)14-17(29)30;1-4-5-12-28-18-19(24-21(28)27-13-10-23-11-14-27)25-22(26(3)20(18)30)31-17-9-7-6-8-16(17)15(2)29;1-3-4-9-28-16-17(24-20(28)27-10-7-23-8-11-27)25-21(26(2)18(16)29)32-15-6-5-13(19(30)31)12-14(15)22;4*3-2(4,5)1(6)7/h2*5-8,23H,9-14H2,1-2H3,(H,29,30);6-9,23H,10-14H2,1-3H3;5-6,12,23H,7-11H2,1-2H3,(H,30,31);4*(H,6,7).

What are the key properties of 2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid)?

2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2189.94 g/mol, XLogP of 7.25, 22 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159471509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).