7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;ethyl (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid)

C81H108F12N28O19 — CID 158888244

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

7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;ethyl (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158888244) has the molecular formula C81H108F12N28O19 and a molecular weight of 2005.91 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;ethyl (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;ethyl (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158888244
• Molecular Formula: C81H108F12N28O19
• Molecular Weight: 2005.91 g/mol
• Exact Mass: 2004.82
• IUPAC Name: 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;ethyl (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(NCCC(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NCCOCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N[C@@H](C)C(=O)O)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/2C19H27N7O3.C18H27N7O2.C17H23N7O3.4C2HF3O2/c1-5-7-10-26-14-15(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;1-4-6-11-26-15-16(23-19(26)25-12-9-20-10-13-25)22-18(24(3)17(15)28)21-8-7-14(27)29-5-2;1-4-6-10-25-14-15(22-18(25)24-11-7-19-8-12-24)21-17(23(3)16(14)26)20-9-13-27-5-2;1-4-5-8-24-12-13(21-17(24)23-9-6-18-7-10-23)20-16(22(3)14(12)25)19-11(2)15(26)27;4*3-2(4,5)1(6)7/h13,20H,6,8-12H2,1-4H3,(H,21,22);20H,5,7-13H2,1-3H3,(H,21,22);19H,5,7-13H2,1-3H3,(H,20,21);11,18H,6-10H2,1-3H3,(H,19,20)(H,26,27);4*(H,6,7)/t13-;;;11-;;;;/m0..0..../s1
• InChIKey: AQVUJSJXTOEMRU-ABUYJEQCSA-N
• XLogP: 1.85
• TPSA: 568.37 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 42
• Rotatable Bonds: 25
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2005.91
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;ethyl (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;ethyl (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid) (CID 158888244) is 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;ethyl (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;ethyl (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;ethyl (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(NCCC(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(NCCOCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(N[C@@H](C)C(=O)O)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 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;ethyl (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is AQVUJSJXTOEMRU-ABUYJEQCSA-N. The full InChI is InChI=1S/2C19H27N7O3.C18H27N7O2.C17H23N7O3.4C2HF3O2/c1-5-7-10-26-14-15(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;1-4-6-11-26-15-16(23-19(26)25-12-9-20-10-13-25)22-18(24(3)17(15)28)21-8-7-14(27)29-5-2;1-4-6-10-25-14-15(22-18(25)24-11-7-19-8-12-24)21-17(23(3)16(14)26)20-9-13-27-5-2;1-4-5-8-24-12-13(21-17(24)23-9-6-18-7-10-23)20-16(22(3)14(12)25)19-11(2)15(26)27;4*3-2(4,5)1(6)7/h13,20H,6,8-12H2,1-4H3,(H,21,22);20H,5,7-13H2,1-3H3,(H,21,22);19H,5,7-13H2,1-3H3,(H,20,21);11,18H,6-10H2,1-3H3,(H,19,20)(H,26,27);4*(H,6,7)/t13-;;;11-;;;;/m0..0..../s1.

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

7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;ethyl (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2005.91 g/mol, XLogP of 1.85, 25 rotatable bonds, 13 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoic acid;ethyl (2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;ethyl 3-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158888244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).