2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

C101H108F12N24O21S — CID 159160666

About 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159160666) has the molecular formula C101H108F12N24O21S and a molecular weight of 2254.16 g/mol. Its IUPAC name is 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159160666
• Molecular Formula: C101H108F12N24O21S
• Molecular Weight: 2254.16 g/mol
• Exact Mass: 2252.76
• IUPAC Name: 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C(=O)N(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C(=O)N3CCSC3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3NC(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3cccnc3C(=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/C25H28N6O3S.C24H28N6O3.C23H26N6O3.C21H22N6O4.4C2HF3O2/c1-3-4-14-31-20-21(26-24(31)29-12-8-5-9-13-29)27-25(28(2)23(20)33)34-19-11-7-6-10-18(19)22(32)30-15-16-35-17-30;1-5-6-16-30-19-20(25-23(30)29-14-10-7-11-15-29)26-24(28(4)22(19)32)33-18-13-9-8-12-17(18)21(31)27(2)3;1-4-5-15-29-19-20(25-22(29)28-13-9-6-10-14-28)26-23(27(3)21(19)31)32-18-12-8-7-11-17(18)24-16(2)30;1-3-4-13-27-16-17(23-20(27)26-11-6-5-7-12-26)24-21(25(2)18(16)28)31-14-9-8-10-22-15(14)19(29)30;4*3-2(4,5)1(6)7/h6-7,10-11H,5,8-9,12-17H2,1-2H3;8-9,12-13H,7,10-11,14-16H2,1-4H3;7-8,11-12H,6,9-10,13-15H2,1-3H3,(H,24,30);8-10H,5-7,11-13H2,1-2H3,(H,29,30);4*(H,6,7)
• InChIKey: VMHDFYXFWSNFDM-UHFFFAOYSA-N
• XLogP: 13.18
• TPSA: 529.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 20
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2254.16
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	6
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 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 159160666) is 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C(=O)N(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C(=O)N3CCSC3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3NC(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3cccnc3C(=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-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is VMHDFYXFWSNFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S.C24H28N6O3.C23H26N6O3.C21H22N6O4.4C2HF3O2/c1-3-4-14-31-20-21(26-24(31)29-12-8-5-9-13-29)27-25(28(2)23(20)33)34-19-11-7-6-10-18(19)22(32)30-15-16-35-17-30;1-5-6-16-30-19-20(25-23(30)29-14-10-7-11-15-29)26-24(28(4)22(19)32)33-18-13-9-8-12-17(18)21(31)27(2)3;1-4-5-15-29-19-20(25-22(29)28-13-9-6-10-14-28)26-23(27(3)21(19)31)32-18-12-8-7-11-17(18)24-16(2)30;1-3-4-13-27-16-17(23-20(27)26-11-6-5-7-12-26)24-21(25(2)18(16)28)31-14-9-8-10-22-15(14)19(29)30;4*3-2(4,5)1(6)7/h6-7,10-11H,5,8-9,12-17H2,1-2H3;8-9,12-13H,7,10-11,14-16H2,1-4H3;7-8,11-12H,6,9-10,13-15H2,1-3H3,(H,24,30);8-10H,5-7,11-13H2,1-2H3,(H,29,30);4*(H,6,7).

What are the key properties of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2254.16 g/mol, XLogP of 13.18, 20 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxy-N,N-dimethylbenzamide;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxyphenyl]acetamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-[2-(1,3-thiazolidine-3-carbonyl)phenoxy]purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159160666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).