4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzoic acid;2,2,2-trifluoroacetic acid

C30H26F3N7O6 — CID 10032035

About 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzoic acid;2,2,2-trifluoroacetic acid

4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 10032035) has the molecular formula C30H26F3N7O6 and a molecular weight of 637.58 g/mol. Its IUPAC name is 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 10032035
• Molecular Formula: C30H26F3N7O6
• Molecular Weight: 637.58 g/mol
• Exact Mass: 637.19
• IUPAC Name: 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(=O)O)cc3)n(Cc3ccccc3C#N)c(=O)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H25N7O4.C2HF3O2/c1-2-3-14-34-23-24(31-27(34)33-15-12-30-13-16-33)32-28(39-22-10-8-19(9-11-22)26(37)38)35(25(23)36)18-21-7-5-4-6-20(21)17-29;3-2(4,5)1(6)7/h4-11,30H,12-16,18H2,1H3,(H,37,38);(H,6,7)
• InChIKey: PUIARGSHVRKHKV-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 175.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.58
LogP ≤ 5	3.07
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 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzoic acid;2,2,2-trifluoroacetic acid (CID 10032035) is 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzoic acid;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(=O)O)cc3)n(Cc3ccccc3C#N)c(=O)c21.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is PUIARGSHVRKHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O4.C2HF3O2/c1-2-3-14-34-23-24(31-27(34)33-15-12-30-13-16-33)32-28(39-22-10-8-19(9-11-22)26(37)38)35(25(23)36)18-21-7-5-4-6-20(21)17-29;3-2(4,5)1(6)7/h4-11,30H,12-16,18H2,1H3,(H,37,38);(H,6,7).

What are the key properties of 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzoic acid;2,2,2-trifluoroacetic acid?

4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 637.58 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurin-2-yl]oxybenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10032035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).