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

C99H101F13N20O23 — CID 162176576

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

2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 162176576) has the molecular formula C99H101F13N20O23 and a molecular weight of 2185.99 g/mol. Its IUPAC name is 2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-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-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 162176576
• Molecular Formula: C99H101F13N20O23
• Molecular Weight: 2185.99 g/mol
• Exact Mass: 2184.71
• IUPAC Name: 2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccc(C(=O)O)cc3F)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccc(CC(=O)O)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)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/2C23H25N5O4.C23H25N5O3.C22H22FN5O4.4C2HF3O2/c1-3-4-14-28-19-20(24-22(28)27-12-8-5-9-13-27)25-23(26(2)21(19)31)32-17-11-7-6-10-16(17)15-18(29)30;1-3-4-14-28-19-20(24-22(28)27-12-6-5-7-13-27)25-23(26(2)21(19)31)32-17-10-8-16(9-11-17)15-18(29)30;1-4-5-15-28-19-20(24-22(28)27-13-9-6-10-14-27)25-23(26(3)21(19)30)31-18-12-8-7-11-17(18)16(2)29;1-3-4-12-28-17-18(24-21(28)27-10-6-5-7-11-27)25-22(26(2)19(17)29)32-16-9-8-14(20(30)31)13-15(16)23;4*3-2(4,5)1(6)7/h6-7,10-11H,5,8-9,12-15H2,1-2H3,(H,29,30);8-11H,5-7,12-15H2,1-2H3,(H,29,30);7-8,11-12H,6,9-10,13-15H2,1-3H3;8-9,13H,5-7,10-12H2,1-2H3,(H,30,31);4*(H,6,7)
• InChIKey: IERUEWMRSAZCER-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 538.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 22
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2185.99
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

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-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-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-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid) (CID 162176576) is 2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-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-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-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-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccc(C(=O)O)cc3F)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccc(CC(=O)O)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)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-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is IERUEWMRSAZCER-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25N5O4.C23H25N5O3.C22H22FN5O4.4C2HF3O2/c1-3-4-14-28-19-20(24-22(28)27-12-8-5-9-13-27)25-23(26(2)21(19)31)32-17-11-7-6-10-16(17)15-18(29)30;1-3-4-14-28-19-20(24-22(28)27-12-6-5-7-13-27)25-23(26(2)21(19)31)32-17-10-8-16(9-11-17)15-18(29)30;1-4-5-15-28-19-20(24-22(28)27-13-9-6-10-14-27)25-23(26(3)21(19)30)31-18-12-8-7-11-17(18)16(2)29;1-3-4-12-28-17-18(24-21(28)27-10-6-5-7-11-27)25-22(26(2)19(17)29)32-16-9-8-14(20(30)31)13-15(16)23;4*3-2(4,5)1(6)7/h6-7,10-11H,5,8-9,12-15H2,1-2H3,(H,29,30);8-11H,5-7,12-15H2,1-2H3,(H,29,30);7-8,11-12H,6,9-10,13-15H2,1-3H3;8-9,13H,5-7,10-12H2,1-2H3,(H,30,31);4*(H,6,7).

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

2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2185.99 g/mol, XLogP of 13.57, 22 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-acetylphenoxy)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-3-fluorobenzoic acid;2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;2-[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetic acid;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162176576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).