[[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]sulfonylamino] 2,2,2-trifluoroacetate

C22H22F3N7O6S — CID 57472678

About [[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]sulfonylamino] 2,2,2-trifluoroacetate

[[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 57472678) has the molecular formula C22H22F3N7O6S and a molecular weight of 569.52 g/mol. Its IUPAC name is [[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]sulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 57472678
• Molecular Formula: C22H22F3N7O6S
• Molecular Weight: 569.52 g/mol
• Exact Mass: 569.13
• IUPAC Name: [[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]sulfonylamino] 2,2,2-trifluoroacetate
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(S(=O)(=O)NOC(=O)C(F)(F)F)cc3)n(C)c(=O)c21
• InChI: InChI=1S/C22H22F3N7O6S/c1-3-4-11-32-16-17(27-20(32)31-12-9-26-10-13-31)28-21(30(2)18(16)33)37-14-5-7-15(8-6-14)39(35,36)29-38-19(34)22(23,24)25/h5-8,26,29H,9-13H2,1-2H3
• InChIKey: KWJUBHXRDABHRM-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 149.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.52
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]sulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]sulfonylamino] 2,2,2-trifluoroacetate (CID 57472678) is [[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]sulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]sulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]sulfonylamino] 2,2,2-trifluoroacetate is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(S(=O)(=O)NOC(=O)C(F)(F)F)cc3)n(C)c(=O)c21.

What is the InChIKey of [[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]sulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is KWJUBHXRDABHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O6S/c1-3-4-11-32-16-17(27-20(32)31-12-9-26-10-13-31)28-21(30(2)18(16)33)37-14-5-7-15(8-6-14)39(35,36)29-38-19(34)22(23,24)25/h5-8,26,29H,9-13H2,1-2H3.

What are the key properties of [[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]sulfonylamino] 2,2,2-trifluoroacetate?

[[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 569.52 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57472678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).