ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

C88H114F12N24O20 — CID 158717485

About ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158717485) has the molecular formula C88H114F12N24O20 and a molecular weight of 2056.00 g/mol. Its IUPAC name is ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158717485
• Molecular Formula: C88H114F12N24O20
• Molecular Weight: 2056.00 g/mol
• Exact Mass: 2054.84
• IUPAC Name: ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(N3CCC[C@@H]3C(=O)OC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NC(C)(C)C(=O)OC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NC(C)C(=O)OC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N[C@H](C)C(=O)OCC)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/C21H28N6O3.2C20H28N6O3.C19H26N6O3.4C2HF3O2/c1-4-5-13-27-16-17(23-21(27)25-11-7-6-8-12-25)22-20(24(2)18(16)28)26-14-9-10-15(26)19(29)30-3;1-6-7-13-26-14-15(22-19(26)25-11-9-8-10-12-25)21-18(24(4)16(14)27)23-20(2,3)17(28)29-5;1-5-7-13-26-15-16(23-20(26)25-11-9-8-10-12-25)22-19(24(4)17(15)27)21-14(3)18(28)29-6-2;1-5-6-12-25-14-15(22-19(25)24-10-8-7-9-11-24)21-18(23(3)16(14)26)20-13(2)17(27)28-4;4*3-2(4,5)1(6)7/h15H,6-14H2,1-3H3;8-13H2,1-5H3,(H,21,23);14H,6,8-13H2,1-4H3,(H,21,22);13H,7-12H2,1-4H3,(H,20,21);4*(H,6,7)/t15-;;14-;;;;;/m1.1...../s1
• InChIKey: FFHLQWBPMRHJIQ-IYFFRHMGSA-N
• XLogP: 7.95
• TPSA: 517.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 20
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2056.00
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (CID 158717485) is ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(N3CCC[C@@H]3C(=O)OC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NC(C)(C)C(=O)OC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NC(C)C(=O)OC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N[C@H](C)C(=O)OCC)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 ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is FFHLQWBPMRHJIQ-IYFFRHMGSA-N. The full InChI is InChI=1S/C21H28N6O3.2C20H28N6O3.C19H26N6O3.4C2HF3O2/c1-4-5-13-27-16-17(23-21(27)25-11-7-6-8-12-25)22-20(24(2)18(16)28)26-14-9-10-15(26)19(29)30-3;1-6-7-13-26-14-15(22-19(26)25-11-9-8-10-12-25)21-18(24(4)16(14)27)23-20(2,3)17(28)29-5;1-5-7-13-26-15-16(23-20(26)25-11-9-8-10-12-25)22-19(24(4)17(15)27)21-14(3)18(28)29-6-2;1-5-6-12-25-14-15(22-19(25)24-10-8-7-9-11-24)21-18(23(3)16(14)26)20-13(2)17(27)28-4;4*3-2(4,5)1(6)7/h15H,6-14H2,1-3H3;8-13H2,1-5H3,(H,21,23);14H,6,8-13H2,1-4H3,(H,21,22);13H,7-12H2,1-4H3,(H,20,21);4*(H,6,7)/t15-;;14-;;;;;/m1.1...../s1.

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

ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2056.00 g/mol, XLogP of 7.95, 20 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158717485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).