4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3,5-dimethylbenzoic acid;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)

C96H99F13N24O24 — CID 160762418

About 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3,5-dimethylbenzoic acid;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)

4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3,5-dimethylbenzoic acid;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 160762418) has the molecular formula C96H99F13N24O24 and a molecular weight of 2219.97 g/mol. Its IUPAC name is 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3,5-dimethylbenzoic acid;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: 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3,5-dimethylbenzoic acid;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: 160762418
• Molecular Formula: C96H99F13N24O24
• Molecular Weight: 2219.97 g/mol
• Exact Mass: 2218.71
• IUPAC Name: 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3,5-dimethylbenzoic acid;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(Oc3c(C)cc(C(=O)O)cc3C)n(C)c(=O)c21.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(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/C23H26N6O4.2C22H24N6O4.C21H21FN6O4.4C2HF3O2/c1-5-6-9-29-17-19(25-22(29)28-10-7-24-8-11-28)26-23(27(4)20(17)30)33-18-14(2)12-16(21(31)32)13-15(18)3;1-3-4-11-28-18-19(24-21(28)27-12-9-23-10-13-27)25-22(26(2)20(18)31)32-16-7-5-15(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;1-3-4-9-28-16-17(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/h12-13,24H,7-11H2,1-4H3,(H,31,32);2*5-8,23H,9-14H2,1-2H3,(H,29,30);5-6,12,23H,7-11H2,1-2H3,(H,30,31);4*(H,6,7)
• InChIKey: ZUDSQHZQAVSDDH-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 607.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 40
• Rotatable Bonds: 22
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2219.97
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	12
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 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3,5-dimethylbenzoic acid;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 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3,5-dimethylbenzoic acid;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 160762418) is 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3,5-dimethylbenzoic acid;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 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3,5-dimethylbenzoic acid;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 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3,5-dimethylbenzoic acid;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(Oc3c(C)cc(C(=O)O)cc3C)n(C)c(=O)c21.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(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 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3,5-dimethylbenzoic acid;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 ZUDSQHZQAVSDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4.2C22H24N6O4.C21H21FN6O4.4C2HF3O2/c1-5-6-9-29-17-19(25-22(29)28-10-7-24-8-11-28)26-23(27(4)20(17)30)33-18-14(2)12-16(21(31)32)13-15(18)3;1-3-4-11-28-18-19(24-21(28)27-12-9-23-10-13-27)25-22(26(2)20(18)31)32-16-7-5-15(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;1-3-4-9-28-16-17(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/h12-13,24H,7-11H2,1-4H3,(H,31,32);2*5-8,23H,9-14H2,1-2H3,(H,29,30);5-6,12,23H,7-11H2,1-2H3,(H,30,31);4*(H,6,7).

What are the key properties of 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3,5-dimethylbenzoic acid;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)?

4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3,5-dimethylbenzoic acid;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 2219.97 g/mol, XLogP of 7.36, 22 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3,5-dimethylbenzoic acid;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 160762418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).