7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)

C95H97F12N27O20 — CID 159180114

About 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159180114) has the molecular formula C95H97F12N27O20 and a molecular weight of 2164.97 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159180114
• Molecular Formula: C95H97F12N27O20
• Molecular Weight: 2164.97 g/mol
• Exact Mass: 2163.72
• IUPAC Name: 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(N)=O)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C#N)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)OCC)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)c(OC)c1
• InChI: InChI=1S/C23H26N6O4.C22H23N7O3.C21H23N7O3.C21H21N7O2.4C2HF3O2/c1-4-6-13-29-18-19(25-22(29)28-14-11-24-12-15-28)26-23(27(3)20(18)30)33-17-10-8-7-9-16(17)21(31)32-5-2;1-5-6-11-29-18-19(25-21(29)28-12-9-24-10-13-28)26-22(27(3)20(18)30)32-16-8-7-15(23-2)14-17(16)31-4;1-3-4-11-28-16-18(24-20(28)27-12-9-23-10-13-27)25-21(26(2)19(16)30)31-15-7-5-14(6-8-15)17(22)29;1-3-4-11-28-17-18(24-20(28)27-12-9-23-10-13-27)25-21(26(2)19(17)29)30-16-8-6-5-7-15(16)14-22;4*3-2(4,5)1(6)7/h7-10,24H,5,11-15H2,1-3H3;7-8,14,24H,9-13H2,1,3-4H3;5-8,23H,9-13H2,1-2H3,(H2,22,29);5-8,23H,9-13H2,1-2H3;4*(H,6,7)
• InChIKey: OBCQMWNERLUNHN-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 564.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 20
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2164.97
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

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-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid) (CID 159180114) is 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(N)=O)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C#N)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)OCC)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)c(OC)c1.

What is the InChIKey of 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is OBCQMWNERLUNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4.C22H23N7O3.C21H23N7O3.C21H21N7O2.4C2HF3O2/c1-4-6-13-29-18-19(25-22(29)28-14-11-24-12-15-28)26-23(27(3)20(18)30)33-17-10-8-7-9-16(17)21(31)32-5-2;1-5-6-11-29-18-19(25-21(29)28-12-9-24-10-13-28)26-22(27(3)20(18)30)32-16-8-7-15(23-2)14-17(16)31-4;1-3-4-11-28-16-18(24-20(28)27-12-9-23-10-13-27)25-21(26(2)19(16)30)31-15-7-5-14(6-8-15)17(22)29;1-3-4-11-28-17-18(24-20(28)27-12-9-23-10-13-27)25-21(26(2)19(17)29)30-16-8-6-5-7-15(16)14-22;4*3-2(4,5)1(6)7/h7-10,24H,5,11-15H2,1-3H3;7-8,14,24H,9-13H2,1,3-4H3;5-8,23H,9-13H2,1-2H3,(H2,22,29);5-8,23H,9-13H2,1-2H3;4*(H,6,7).

What are the key properties of 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2164.97 g/mol, XLogP of 7.66, 20 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159180114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).