7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

C91H115F12N25O16 — CID 157111726

About 7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 157111726) has the molecular formula C91H115F12N25O16 and a molecular weight of 2043.06 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 157111726
• Molecular Formula: C91H115F12N25O16
• Molecular Weight: 2043.06 g/mol
• Exact Mass: 2041.88
• IUPAC Name: 7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(N(CC)CC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N3CCCCC3C(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N3CCC[C@H]3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NCc3ccccn3)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/C23H32N6O3.C21H25N7O.C20H26N6O3.C19H28N6O.4C2HF3O2/c1-4-6-15-29-18-19(25-23(29)27-13-9-7-10-14-27)24-22(26(3)20(18)30)28-16-11-8-12-17(28)21(31)32-5-2;1-3-4-14-28-17-18(25-21(28)27-12-8-5-9-13-27)24-20(26(2)19(17)29)23-15-16-10-6-7-11-22-16;1-3-4-12-26-15-16(22-20(26)24-10-6-5-7-11-24)21-19(23(2)17(15)27)25-13-8-9-14(25)18(28)29;1-5-8-14-25-15-16(21-19(25)24-12-10-9-11-13-24)20-18(22(4)17(15)26)23(6-2)7-3;4*3-2(4,5)1(6)7/h17H,5,7-16H2,1-3H3;6-7,10-11H,5,8-9,12-15H2,1-2H3,(H,23,24);14H,5-13H2,1-2H3,(H,28,29);6-7,9-14H2,1-4H3;4*(H,6,7)/t;;14-;;;;;/m..0...../s1
• InChIKey: NSRUGAVVDWWTLK-QKLMTIJCSA-N
• XLogP: 9.94
• TPSA: 471.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 19
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2043.06
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (CID 157111726) is 7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(N(CC)CC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N3CCCCC3C(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N3CCC[C@H]3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NCc3ccccn3)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-(diethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is NSRUGAVVDWWTLK-QKLMTIJCSA-N. The full InChI is InChI=1S/C23H32N6O3.C21H25N7O.C20H26N6O3.C19H28N6O.4C2HF3O2/c1-4-6-15-29-18-19(25-23(29)27-13-9-7-10-14-27)24-22(26(3)20(18)30)28-16-11-8-12-17(28)21(31)32-5-2;1-3-4-14-28-17-18(25-21(28)27-12-8-5-9-13-27)24-20(26(2)19(17)29)23-15-16-10-6-7-11-22-16;1-3-4-12-26-15-16(22-20(26)24-10-6-5-7-11-24)21-19(23(2)17(15)27)25-13-8-9-14(25)18(28)29;1-5-8-14-25-15-16(21-19(25)24-12-10-9-11-13-24)20-18(22(4)17(15)26)23(6-2)7-3;4*3-2(4,5)1(6)7/h17H,5,7-16H2,1-3H3;6-7,10-11H,5,8-9,12-15H2,1-2H3,(H,23,24);14H,5-13H2,1-2H3,(H,28,29);6-7,9-14H2,1-4H3;4*(H,6,7)/t;;14-;;;;;/m..0...../s1.

What are the key properties of 7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2043.06 g/mol, XLogP of 9.94, 19 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one;(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157111726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).