2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)-methylamino]acetate;methyl (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

C81H104F12N28O20 — CID 160967798

About 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)-methylamino]acetate;methyl (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)

2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)-methylamino]acetate;methyl (2S)-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 160967798) has the molecular formula C81H104F12N28O20 and a molecular weight of 2017.87 g/mol. Its IUPAC name is 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)-methylamino]acetate;methyl (2S)-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: 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)-methylamino]acetate;methyl (2S)-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: 160967798
• Molecular Formula: C81H104F12N28O20
• Molecular Weight: 2017.87 g/mol
• Exact Mass: 2016.78
• IUPAC Name: 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)-methylamino]acetate;methyl (2S)-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(N(C)CC(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCC[C@H]3C(=O)OC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NCC(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NCC(=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.C19H27N7O3.C18H25N7O3.C16H21N7O3.4C2HF3O2/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;1-5-7-10-26-15-16(22-19(26)25-11-8-20-9-12-25)21-18(24(4)17(15)28)23(3)13-14(27)29-6-2;1-4-6-9-25-14-15(22-18(25)24-10-7-19-8-11-24)21-17(23(3)16(14)27)20-12-13(26)28-5-2;1-3-4-7-23-12-13(20-16(23)22-8-5-17-6-9-22)19-15(18-10-11(24)25)21(2)14(12)26;4*3-2(4,5)1(6)7/h14,21H,6-13H2,1-3H3;20H,6,8-13H2,1-4H3;19H,5,7-12H2,1-3H3,(H,20,21);17H,5-10H2,1-2H3,(H,18,19)(H,24,25);4*(H,6,7)/t14-;;;;;;;/m0......./s1
• InChIKey: VEPCFEZEEPDKSM-WHVLBGNBSA-N
• XLogP: 0.40
• TPSA: 567.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 43
• Rotatable Bonds: 21
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.87
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	43

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 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)-methylamino]acetate;methyl (2S)-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 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)-methylamino]acetate;methyl (2S)-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 160967798) is 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)-methylamino]acetate;methyl (2S)-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 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)-methylamino]acetate;methyl (2S)-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 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)-methylamino]acetate;methyl (2S)-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(N(C)CC(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N3CCC[C@H]3C(=O)OC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NCC(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NCC(=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 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)-methylamino]acetate;methyl (2S)-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 VEPCFEZEEPDKSM-WHVLBGNBSA-N. The full InChI is InChI=1S/C20H27N7O3.C19H27N7O3.C18H25N7O3.C16H21N7O3.4C2HF3O2/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;1-5-7-10-26-15-16(22-19(26)25-11-8-20-9-12-25)21-18(24(4)17(15)28)23(3)13-14(27)29-6-2;1-4-6-9-25-14-15(22-18(25)24-10-7-19-8-11-24)21-17(23(3)16(14)27)20-12-13(26)28-5-2;1-3-4-7-23-12-13(20-16(23)22-8-5-17-6-9-22)19-15(18-10-11(24)25)21(2)14(12)26;4*3-2(4,5)1(6)7/h14,21H,6-13H2,1-3H3;20H,6,8-13H2,1-4H3;19H,5,7-12H2,1-3H3,(H,20,21);17H,5-10H2,1-2H3,(H,18,19)(H,24,25);4*(H,6,7)/t14-;;;;;;;/m0......./s1.

What are the key properties of 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)-methylamino]acetate;methyl (2S)-1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)pyrrolidine-2-carboxylate;tetrakis(2,2,2-trifluoroacetic acid)?

2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)-methylamino]acetate;methyl (2S)-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 2017.87 g/mol, XLogP of 0.40, 21 rotatable bonds, 11 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetic acid;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]acetate;ethyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)-methylamino]acetate;methyl (2S)-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 160967798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).