[2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate

C19H22F3N7O4 — CID 57472535

About [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate

[2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate (PubChem CID 57472535) has the molecular formula C19H22F3N7O4 and a molecular weight of 469.42 g/mol. Its IUPAC name is [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate
• PubChem CID: 57472535
• Molecular Formula: C19H22F3N7O4
• Molecular Weight: 469.42 g/mol
• Exact Mass: 469.17
• IUPAC Name: [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(CNCC(=O)OC(=O)C(F)(F)F)n(C)c(=O)c21
• InChI: InChI=1S/C19H22F3N7O4/c1-3-4-7-29-14-15(26-18(29)28-8-5-23-6-9-28)25-12(27(2)16(14)31)10-24-11-13(30)33-17(32)19(20,21)22/h23-24H,5-11H2,1-2H3
• InChIKey: RBSIWPCRKBVHAQ-UHFFFAOYSA-N
• XLogP: -0.72
• TPSA: 123.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.42
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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)methylamino]acetyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate (CID 57472535) is [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate is CC#CCn1c(N2CCNCC2)nc2nc(CNCC(=O)OC(=O)C(F)(F)F)n(C)c(=O)c21.

What is the InChIKey of [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate?

The InChIKey is RBSIWPCRKBVHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O4/c1-3-4-7-29-14-15(26-18(29)28-8-5-23-6-9-28)25-12(27(2)16(14)31)10-24-11-13(30)33-17(32)19(20,21)22/h23-24H,5-11H2,1-2H3.

What are the key properties of [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate?

[2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 469.42 g/mol, XLogP of -0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 11 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)methylamino]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57472535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).