4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid

C26H28F3N7O5 — CID 22029955

About 4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid

4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 22029955) has the molecular formula C26H28F3N7O5 and a molecular weight of 575.55 g/mol. Its IUPAC name is 4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 22029955
• Molecular Formula: C26H28F3N7O5
• Molecular Weight: 575.55 g/mol
• Exact Mass: 575.21
• IUPAC Name: 4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid
• SMILES: CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccc(C#N)cc1)c(=O)n2C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N7O3.C2HF3O2/c1-16(2)8-11-30-20-21(27-23(30)29-12-9-26-10-13-29)28(3)24(34)31(22(20)33)15-19(32)18-6-4-17(14-25)5-7-18;3-2(4,5)1(6)7/h4-8,26H,9-13,15H2,1-3H3;(H,6,7)
• InChIKey: ISGXMKRZIVYLTM-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 155.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.55
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 22029955) is 4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid is CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccc(C#N)cc1)c(=O)n2C.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is ISGXMKRZIVYLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3.C2HF3O2/c1-16(2)8-11-30-20-21(27-23(30)29-12-9-26-10-13-29)28(3)24(34)31(22(20)33)15-19(32)18-6-4-17(14-25)5-7-18;3-2(4,5)1(6)7/h4-8,26H,9-13,15H2,1-3H3;(H,6,7).

What are the key properties of 4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid?

4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 575.55 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).