5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-2-carboxamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)

C96H101F12N27O19S — CID 159018680

About 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-2-carboxamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)

5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-2-carboxamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159018680) has the molecular formula C96H101F12N27O19S and a molecular weight of 2197.08 g/mol. Its IUPAC name is 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-2-carboxamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-2-carboxamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159018680
• Molecular Formula: C96H101F12N27O19S
• Molecular Weight: 2197.08 g/mol
• Exact Mass: 2195.73
• IUPAC Name: 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-2-carboxamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(Nc3ccc(C(N)=O)cn3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Nc3cccnc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccc(C(C)=O)cc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ccccc3C(=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/C24H26N6O4.C22H23N5O3S.2C21H24N8O2.4C2HF3O2/c1-4-5-13-30-19-21(26-23(30)29-11-7-6-8-12-29)27-24(28(3)22(19)33)34-18-10-9-16(15(2)31)14-17(18)20(25)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;1-3-4-13-29-16-18(26-21(29)28-11-6-5-7-12-28)25-20(27(2)19(16)31)24-14-9-8-10-23-15(14)17(22)30;1-3-4-12-29-16-18(26-21(29)28-10-6-5-7-11-28)25-20(27(2)19(16)31)24-15-9-8-14(13-23-15)17(22)30;4*3-2(4,5)1(6)7/h9-10,14H,6-8,11-13H2,1-3H3,(H2,25,32);6-7,10-11H,5,8-9,12-14H2,1-2H3,(H,29,30);8-10H,5-7,11-13H2,1-2H3,(H2,22,30)(H,24,25);8-9,13H,5-7,10-12H2,1-2H3,(H2,22,30)(H,23,24,25);4*(H,6,7)
• InChIKey: MCJRMTWGKGPFGA-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 615.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 21
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2197.08
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-2-carboxamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-2-carboxamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid) (CID 159018680) is 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-2-carboxamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-2-carboxamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-2-carboxamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(Nc3ccc(C(N)=O)cn3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Nc3cccnc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccc(C(C)=O)cc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ccccc3C(=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 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-2-carboxamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is MCJRMTWGKGPFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4.C22H23N5O3S.2C21H24N8O2.4C2HF3O2/c1-4-5-13-30-19-21(26-23(30)29-11-7-6-8-12-29)27-24(28(3)22(19)33)34-18-10-9-16(15(2)31)14-17(18)20(25)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;1-3-4-13-29-16-18(26-21(29)28-11-6-5-7-12-28)25-20(27(2)19(16)31)24-14-9-8-10-23-15(14)17(22)30;1-3-4-12-29-16-18(26-21(29)28-10-6-5-7-11-28)25-20(27(2)19(16)31)24-15-9-8-14(13-23-15)17(22)30;4*3-2(4,5)1(6)7/h9-10,14H,6-8,11-13H2,1-3H3,(H2,25,32);6-7,10-11H,5,8-9,12-14H2,1-2H3,(H,29,30);8-10H,5-7,11-13H2,1-2H3,(H2,22,30)(H,24,25);8-9,13H,5-7,10-12H2,1-2H3,(H2,22,30)(H,23,24,25);4*(H,6,7).

What are the key properties of 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-2-carboxamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)?

5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-2-carboxamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2197.08 g/mol, XLogP of 10.53, 21 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-2-carboxamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159018680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).