methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid

C21H28F3N7O5 — CID 23070813

About methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid

methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 23070813) has the molecular formula C21H28F3N7O5 and a molecular weight of 515.49 g/mol. Its IUPAC name is methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 23070813
• Molecular Formula: C21H28F3N7O5
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.21
• IUPAC Name: methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(NC(C)(C)C(=O)OC)n(C)c(=O)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H27N7O3.C2HF3O2/c1-6-7-10-26-13-14(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;3-2(4,5)1(6)7/h20H,8-12H2,1-5H3,(H,21,23);(H,6,7)
• InChIKey: BAIFQLMZBVXVQS-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 143.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid (CID 23070813) is methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2nc(NC(C)(C)C(=O)OC)n(C)c(=O)c21.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid?

The InChIKey is BAIFQLMZBVXVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O3.C2HF3O2/c1-6-7-10-26-13-14(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;3-2(4,5)1(6)7/h20H,8-12H2,1-5H3,(H,21,23);(H,6,7).

What are the key properties of methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid?

methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 515.49 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]-2-methylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23070813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).