2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzenesulfonamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-methylamino]benzoic acid;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoate;tetrakis(2,2,2-trifluoroacetic acid)

C98H105F12N23O21S2 — CID 161380570

About 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzenesulfonamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-methylamino]benzoic acid;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoate;tetrakis(2,2,2-trifluoroacetic acid)

2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzenesulfonamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-methylamino]benzoic acid;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 161380570) has the molecular formula C98H105F12N23O21S2 and a molecular weight of 2233.17 g/mol. Its IUPAC name is 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzenesulfonamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-methylamino]benzoic acid;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoate;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)amino]benzenesulfonamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-methylamino]benzoic acid;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 161380570
• Molecular Formula: C98H105F12N23O21S2
• Molecular Weight: 2233.17 g/mol
• Exact Mass: 2231.71
• IUPAC Name: 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzenesulfonamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-methylamino]benzoic acid;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(N(C)c3ccccc3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Nc3ccccc3S(N)(=O)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ccccc3C(=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
• InChI: InChI=1S/C24H27N5O3S.C23H26N6O3.C22H23N5O4.C21H25N7O3S.4C2HF3O2/c1-4-6-16-29-19-20(25-23(29)28-14-10-7-11-15-28)26-24(27(3)21(19)30)33-18-13-9-8-12-17(18)22(31)32-5-2;1-4-5-15-29-18-19(25-23(29)28-13-9-6-10-14-28)24-22(27(3)20(18)30)26(2)17-12-8-7-11-16(17)21(31)32;1-3-4-14-27-17-18(23-21(27)26-12-8-5-9-13-26)24-22(25(2)19(17)28)31-16-11-7-6-10-15(16)20(29)30;1-3-4-14-28-17-18(25-21(28)27-12-8-5-9-13-27)24-20(26(2)19(17)29)23-15-10-6-7-11-16(15)32(22,30)31;4*3-2(4,5)1(6)7/h8-9,12-13H,5,7,10-11,14-16H2,1-3H3;7-8,11-12H,6,9-10,13-15H2,1-3H3,(H,31,32);6-7,10-11H,5,8-9,12-14H2,1-2H3,(H,29,30);6-7,10-11H,5,8-9,12-14H2,1-2H3,(H,23,24)(H2,22,30,31);4*(H,6,7)
• InChIKey: RMAUFMWCMIGITP-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 558.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 21
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2233.17
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	8
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)amino]benzenesulfonamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-methylamino]benzoic acid;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoate;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)amino]benzenesulfonamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-methylamino]benzoic acid;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoate;tetrakis(2,2,2-trifluoroacetic acid) (CID 161380570) is 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzenesulfonamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-methylamino]benzoic acid;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoate;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)amino]benzenesulfonamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-methylamino]benzoic acid;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoate;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)amino]benzenesulfonamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-methylamino]benzoic acid;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(N(C)c3ccccc3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Nc3ccccc3S(N)(=O)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ccccc3C(=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.

What is the InChIKey of 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzenesulfonamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-methylamino]benzoic acid;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is RMAUFMWCMIGITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S.C23H26N6O3.C22H23N5O4.C21H25N7O3S.4C2HF3O2/c1-4-6-16-29-19-20(25-23(29)28-14-10-7-11-15-28)26-24(27(3)21(19)30)33-18-13-9-8-12-17(18)22(31)32-5-2;1-4-5-15-29-18-19(25-23(29)28-13-9-6-10-14-28)24-22(27(3)20(18)30)26(2)17-12-8-7-11-16(17)21(31)32;1-3-4-14-27-17-18(23-21(27)26-12-8-5-9-13-26)24-22(25(2)19(17)28)31-16-11-7-6-10-15(16)20(29)30;1-3-4-14-28-17-18(25-21(28)27-12-8-5-9-13-27)24-20(26(2)19(17)29)23-15-10-6-7-11-16(15)32(22,30)31;4*3-2(4,5)1(6)7/h8-9,12-13H,5,7,10-11,14-16H2,1-3H3;7-8,11-12H,6,9-10,13-15H2,1-3H3,(H,31,32);6-7,10-11H,5,8-9,12-14H2,1-2H3,(H,29,30);6-7,10-11H,5,8-9,12-14H2,1-2H3,(H,23,24)(H2,22,30,31);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)amino]benzenesulfonamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-methylamino]benzoic acid;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoate;tetrakis(2,2,2-trifluoroacetic acid)?

2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]benzenesulfonamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-methylamino]benzoic acid;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2233.17 g/mol, XLogP of 12.78, 21 rotatable bonds, 8 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)amino]benzenesulfonamide;2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)-methylamino]benzoic acid;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161380570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).