7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-morpholin-4-yl-8-piperidin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid)

C84H110F12N24O18 — CID 159229796

About 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-morpholin-4-yl-8-piperidin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-morpholin-4-yl-8-piperidin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159229796) has the molecular formula C84H110F12N24O18 and a molecular weight of 1971.93 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-morpholin-4-yl-8-piperidin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-morpholin-4-yl-8-piperidin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159229796
• Molecular Formula: C84H110F12N24O18
• Molecular Weight: 1971.93 g/mol
• Exact Mass: 1970.82
• IUPAC Name: 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-morpholin-4-yl-8-piperidin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(N3CCOCC3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NCCC(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NCCOCC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N[C@@H](C)C(=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/C20H28N6O3.C19H26N6O2.C19H28N6O2.C18H24N6O3.4C2HF3O2/c1-4-6-14-26-16-17(23-20(26)25-12-8-7-9-13-25)22-19(24(3)18(16)28)21-11-10-15(27)29-5-2;1-3-4-10-25-15-16(21-19(25)23-8-6-5-7-9-23)20-18(22(2)17(15)26)24-11-13-27-14-12-24;1-4-6-13-25-15-16(22-19(25)24-11-8-7-9-12-24)21-18(23(3)17(15)26)20-10-14-27-5-2;1-4-5-11-24-13-14(21-18(24)23-9-7-6-8-10-23)20-17(22(3)15(13)25)19-12(2)16(26)27;4*3-2(4,5)1(6)7/h5,7-14H2,1-3H3,(H,21,22);5-14H2,1-2H3;5,7-14H2,1-3H3,(H,20,21);12H,6-11H2,1-3H3,(H,19,20)(H,26,27);4*(H,6,7)/t;;;12-;;;;/m...0..../s1
• InChIKey: LZJXNYFUHMTIGL-FSQKWYJOSA-N
• XLogP: 7.64
• TPSA: 494.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1971.93
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-morpholin-4-yl-8-piperidin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-morpholin-4-yl-8-piperidin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid) (CID 159229796) is 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-morpholin-4-yl-8-piperidin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-morpholin-4-yl-8-piperidin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-morpholin-4-yl-8-piperidin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(N3CCOCC3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NCCC(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NCCOCC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N[C@@H](C)C(=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 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-morpholin-4-yl-8-piperidin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is LZJXNYFUHMTIGL-FSQKWYJOSA-N. The full InChI is InChI=1S/C20H28N6O3.C19H26N6O2.C19H28N6O2.C18H24N6O3.4C2HF3O2/c1-4-6-14-26-16-17(23-20(26)25-12-8-7-9-13-25)22-19(24(3)18(16)28)21-11-10-15(27)29-5-2;1-3-4-10-25-15-16(21-19(25)23-8-6-5-7-9-23)20-18(22(2)17(15)26)24-11-13-27-14-12-24;1-4-6-13-25-15-16(22-19(25)24-11-8-7-9-12-24)21-18(23(3)17(15)26)20-10-14-27-5-2;1-4-5-11-24-13-14(21-18(24)23-9-7-6-8-10-23)20-17(22(3)15(13)25)19-12(2)16(26)27;4*3-2(4,5)1(6)7/h5,7-14H2,1-3H3,(H,21,22);5-14H2,1-2H3;5,7-14H2,1-3H3,(H,20,21);12H,6-11H2,1-3H3,(H,19,20)(H,26,27);4*(H,6,7)/t;;;12-;;;;/m...0..../s1.

What are the key properties of 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-morpholin-4-yl-8-piperidin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-morpholin-4-yl-8-piperidin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1971.93 g/mol, XLogP of 7.64, 22 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-morpholin-4-yl-8-piperidin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159229796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).