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

C84H110F12N28O20 — CID 158992751

About ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-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-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158992751) has the molecular formula C84H110F12N28O20 and a molecular weight of 2059.96 g/mol. Its IUPAC name is ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-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-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158992751
• Molecular Formula: C84H110F12N28O20
• Molecular Weight: 2059.96 g/mol
• Exact Mass: 2058.83
• IUPAC Name: ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(N3CCC[C@@H]3C(=O)OC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NC(C)(C)C(=O)OC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NC(C)C(=O)OC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)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/C20H27N7O3.2C19H27N7O3.C18H25N7O3.4C2HF3O2/c1-4-5-10-27-15-16(23-20(27)25-12-8-21-9-13-25)22-19(24(2)17(15)28)26-11-6-7-14(26)18(29)30-3;1-6-7-10-26-13-14(22-18(26)25-11-8-20-9-12-25)21-17(24(4)15(13)27)23-19(2,3)16(28)29-5;1-5-7-10-26-14-15(23-19(26)25-11-8-20-9-12-25)22-18(24(4)16(14)27)21-13(3)17(28)29-6-2;1-5-6-9-25-13-14(22-18(25)24-10-7-19-8-11-24)21-17(23(3)15(13)26)20-12(2)16(27)28-4;4*3-2(4,5)1(6)7/h14,21H,6-13H2,1-3H3;20H,8-12H2,1-5H3,(H,21,23);13,20H,6,8-12H2,1-4H3,(H,21,22);12,19H,7-11H2,1-4H3,(H,20,21);4*(H,6,7)/t14-;;13-;;;;;/m1.1...../s1
• InChIKey: IDGNOTRUGYLZCE-RDLNKFGXSA-N
• XLogP: 1.63
• TPSA: 565.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 44
• Rotatable Bonds: 20
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2059.96
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	44

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-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-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-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) (CID 158992751) is ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-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-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-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-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(N3CCC[C@@H]3C(=O)OC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NC(C)(C)C(=O)OC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NC(C)C(=O)OC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)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-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is IDGNOTRUGYLZCE-RDLNKFGXSA-N. The full InChI is InChI=1S/C20H27N7O3.2C19H27N7O3.C18H25N7O3.4C2HF3O2/c1-4-5-10-27-15-16(23-20(27)25-12-8-21-9-13-25)22-19(24(2)17(15)28)26-11-6-7-14(26)18(29)30-3;1-6-7-10-26-13-14(22-18(26)25-11-8-20-9-12-25)21-17(24(4)15(13)27)23-19(2,3)16(28)29-5;1-5-7-10-26-14-15(23-19(26)25-11-8-20-9-12-25)22-18(24(4)16(14)27)21-13(3)17(28)29-6-2;1-5-6-9-25-13-14(22-18(25)24-10-7-19-8-11-24)21-17(23(3)15(13)26)20-12(2)16(27)28-4;4*3-2(4,5)1(6)7/h14,21H,6-13H2,1-3H3;20H,8-12H2,1-5H3,(H,21,23);13,20H,6,8-12H2,1-4H3,(H,21,22);12,19H,7-11H2,1-4H3,(H,20,21);4*(H,6,7)/t14-;;13-;;;;;/m1.1...../s1.

What are the key properties of ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-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-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2059.96 g/mol, XLogP of 1.63, 20 rotatable bonds, 11 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;methyl (2R)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158992751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).