(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

C91H115F12N29O18 — CID 158260936

About (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158260936) has the molecular formula C91H115F12N29O18 and a molecular weight of 2131.08 g/mol. Its IUPAC name is (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158260936
• Molecular Formula: C91H115F12N29O18
• Molecular Weight: 2131.08 g/mol
• Exact Mass: 2129.88
• IUPAC Name: (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(N3CCCC(C(=O)OCC)C3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCCCC3C(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCC[C@H]3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)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/2C22H31N7O3.C20H24N8O.C19H25N7O3.4C2HF3O2/c1-4-6-12-29-17-18(25-22(29)27-13-9-23-10-14-27)24-21(26(3)19(17)30)28-11-7-8-16(15-28)20(31)32-5-2;1-4-6-12-29-17-18(25-22(29)27-14-10-23-11-15-27)24-21(26(3)19(17)30)28-13-8-7-9-16(28)20(31)32-5-2;1-3-4-11-28-16-17(25-20(28)27-12-9-21-10-13-27)24-19(26(2)18(16)29)23-14-15-7-5-6-8-22-15;1-3-4-9-26-14-15(22-19(26)24-11-7-20-8-12-24)21-18(23(2)16(14)27)25-10-5-6-13(25)17(28)29;4*3-2(4,5)1(6)7/h2*16,23H,5,7-15H2,1-3H3;5-8,21H,9-14H2,1-2H3,(H,23,24);13,20H,5-12H2,1-2H3,(H,28,29);4*(H,6,7)/t;;;13-;;;;/m...0..../s1
• InChIKey: WDYYRDCCDYCPIF-YOYJEJJLSA-N
• XLogP: 3.55
• TPSA: 545.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 42
• Rotatable Bonds: 19
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2131.08
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (CID 158260936) is (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(N3CCCC(C(=O)OCC)C3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCCCC3C(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCC[C@H]3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)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 (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is WDYYRDCCDYCPIF-YOYJEJJLSA-N. The full InChI is InChI=1S/2C22H31N7O3.C20H24N8O.C19H25N7O3.4C2HF3O2/c1-4-6-12-29-17-18(25-22(29)27-13-9-23-10-14-27)24-21(26(3)19(17)30)28-11-7-8-16(15-28)20(31)32-5-2;1-4-6-12-29-17-18(25-22(29)27-14-10-23-11-15-27)24-21(26(3)19(17)30)28-13-8-7-9-16(28)20(31)32-5-2;1-3-4-11-28-16-17(25-20(28)27-12-9-21-10-13-27)24-19(26(2)18(16)29)23-14-15-7-5-6-8-22-15;1-3-4-9-26-14-15(22-19(26)24-11-7-20-8-12-24)21-18(23(2)16(14)27)25-10-5-6-13(25)17(28)29;4*3-2(4,5)1(6)7/h2*16,23H,5,7-15H2,1-3H3;5-8,21H,9-14H2,1-2H3,(H,23,24);13,20H,5-12H2,1-2H3,(H,28,29);4*(H,6,7)/t;;;13-;;;;/m...0..../s1.

What are the key properties of (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

(2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2131.08 g/mol, XLogP of 3.55, 19 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylic acid;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylmethylamino)purin-6-one;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-2-carboxylate;ethyl 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158260936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).