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

C86H113F12N29O16 — CID 158471233

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

7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-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 158471233) has the molecular formula C86H113F12N29O16 and a molecular weight of 2037.01 g/mol. Its IUPAC name is 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-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: 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-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: 158471233
• Molecular Formula: C86H113F12N29O16
• Molecular Weight: 2037.01 g/mol
• Exact Mass: 2035.87
• IUPAC Name: 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-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(N(C)CC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCC[C@@H](C(=O)OCC)C3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)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(N3CCNCC3)n(CC#CC)c2c(=O)n1C
• InChI: InChI=1S/2C22H31N7O3.C17H22N8O.C17H25N7O.4C2HF3O2/c2*1-4-6-12-29-17-18(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;1-5-6-9-25-13-14(21-17(25)24-10-7-19-8-11-24)20-16(22(3)12-18-2)23(4)15(13)26;1-5-7-10-24-13-14(20-17(24)23-11-8-18-9-12-23)19-16(21(3)6-2)22(4)15(13)25;4*3-2(4,5)1(6)7/h2*16,23H,5,7-15H2,1-3H3;19H,7-12H2,1,3-4H3;18H,6,8-12H2,1-4H3;4*(H,6,7)/t2*16-;;;;;;/m10....../s1
• InChIKey: STINJTUAAJWCEO-QCRKZVHDSA-N
• XLogP: 3.11
• TPSA: 491.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 18
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2037.01
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-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 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-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 158471233) is 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-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 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-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 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-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(N(C)CC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCC[C@@H](C(=O)OCC)C3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)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(N3CCNCC3)n(CC#CC)c2c(=O)n1C.

What is the InChIKey of 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-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 STINJTUAAJWCEO-QCRKZVHDSA-N. The full InChI is InChI=1S/2C22H31N7O3.C17H22N8O.C17H25N7O.4C2HF3O2/c2*1-4-6-12-29-17-18(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;1-5-6-9-25-13-14(21-17(25)24-10-7-19-8-11-24)20-16(22(3)12-18-2)23(4)15(13)26;1-5-7-10-24-13-14(20-17(24)23-11-8-18-9-12-23)19-16(21(3)6-2)22(4)15(13)25;4*3-2(4,5)1(6)7/h2*16,23H,5,7-15H2,1-3H3;19H,7-12H2,1,3-4H3;18H,6,8-12H2,1-4H3;4*(H,6,7)/t2*16-;;;;;;/m10....../s1.

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

7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-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 2037.01 g/mol, XLogP of 3.11, 18 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-[ethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-[isocyanomethyl(methyl)amino]-1-methyl-8-piperazin-1-ylpurin-6-one;ethyl (3R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylate;ethyl (3S)-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 158471233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).