7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

C90H117F12N25O16 — CID 157245452

About 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 157245452) has the molecular formula C90H117F12N25O16 and a molecular weight of 2033.06 g/mol. Its IUPAC name is 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 157245452
• Molecular Formula: C90H117F12N25O16
• Molecular Weight: 2033.06 g/mol
• Exact Mass: 2031.89
• IUPAC Name: 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(N(C)CC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N3CCC[C@@H](C(=O)OCC)C3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N3CCC[C@H](C(=O)OCC)C3)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+]CN(C)c1nc2nc(N3CCCCC3)n(CC#CC)c2c(=O)n1C
• InChI: InChI=1S/2C23H32N6O3.C18H23N7O.C18H26N6O.4C2HF3O2/c2*1-4-6-15-29-18-19(25-23(29)27-12-8-7-9-13-27)24-22(26(3)20(18)30)28-14-10-11-17(16-28)21(31)32-5-2;1-5-6-12-25-14-15(21-18(25)24-10-8-7-9-11-24)20-17(22(3)13-19-2)23(4)16(14)26;1-5-7-13-24-14-15(20-18(24)23-11-9-8-10-12-23)19-17(21(3)6-2)22(4)16(14)25;4*3-2(4,5)1(6)7/h2*17H,5,7-16H2,1-3H3;7-13H2,1,3-4H3;6,8-13H2,1-4H3;4*(H,6,7)/t2*17-;;;;;;/m10....../s1
• InChIKey: UZWBTOVVRRWKEH-RGGFUCOUSA-N
• XLogP: 9.44
• TPSA: 442.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 18
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2033.06
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

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-[ethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (CID 157245452) is 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(N(C)CC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N3CCC[C@@H](C(=O)OCC)C3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N3CCC[C@H](C(=O)OCC)C3)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+]CN(C)c1nc2nc(N3CCCCC3)n(CC#CC)c2c(=O)n1C.

What is the InChIKey of 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is UZWBTOVVRRWKEH-RGGFUCOUSA-N. The full InChI is InChI=1S/2C23H32N6O3.C18H23N7O.C18H26N6O.4C2HF3O2/c2*1-4-6-15-29-18-19(25-23(29)27-12-8-7-9-13-27)24-22(26(3)20(18)30)28-14-10-11-17(16-28)21(31)32-5-2;1-5-6-12-25-14-15(21-18(25)24-10-8-7-9-11-24)20-17(22(3)13-19-2)23(4)16(14)26;1-5-7-13-24-14-15(20-18(24)23-11-9-8-10-12-23)19-17(21(3)6-2)22(4)16(14)25;4*3-2(4,5)1(6)7/h2*17H,5,7-16H2,1-3H3;7-13H2,1,3-4H3;6,8-13H2,1-4H3;4*(H,6,7)/t2*17-;;;;;;/m10....../s1.

What are the key properties of 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2033.06 g/mol, XLogP of 9.44, 18 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperidin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157245452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).