3-methyl-7-(3-methylbut-2-enyl)-1-(2-oxo-2-pyridin-3-ylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

C24H28F3N7O5 — CID 22029377

About 3-methyl-7-(3-methylbut-2-enyl)-1-(2-oxo-2-pyridin-3-ylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

3-methyl-7-(3-methylbut-2-enyl)-1-(2-oxo-2-pyridin-3-ylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029377) has the molecular formula C24H28F3N7O5 and a molecular weight of 551.53 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbut-2-enyl)-1-(2-oxo-2-pyridin-3-ylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-methyl-7-(3-methylbut-2-enyl)-1-(2-oxo-2-pyridin-3-ylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 22029377
• Molecular Formula: C24H28F3N7O5
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.21
• IUPAC Name: 3-methyl-7-(3-methylbut-2-enyl)-1-(2-oxo-2-pyridin-3-ylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
• SMILES: CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1cccnc1)c(=O)n2C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H27N7O3.C2HF3O2/c1-15(2)6-10-28-18-19(25-21(28)27-11-8-23-9-12-27)26(3)22(32)29(20(18)31)14-17(30)16-5-4-7-24-13-16;3-2(4,5)1(6)7/h4-7,13,23H,8-12,14H2,1-3H3;(H,6,7)
• InChIKey: FYOMAQPETBIFGJ-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 144.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	1.18
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 3-methyl-7-(3-methylbut-2-enyl)-1-(2-oxo-2-pyridin-3-ylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-methyl-7-(3-methylbut-2-enyl)-1-(2-oxo-2-pyridin-3-ylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029377) is 3-methyl-7-(3-methylbut-2-enyl)-1-(2-oxo-2-pyridin-3-ylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-methyl-7-(3-methylbut-2-enyl)-1-(2-oxo-2-pyridin-3-ylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-methyl-7-(3-methylbut-2-enyl)-1-(2-oxo-2-pyridin-3-ylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1cccnc1)c(=O)n2C.O=C(O)C(F)(F)F.

What is the InChIKey of 3-methyl-7-(3-methylbut-2-enyl)-1-(2-oxo-2-pyridin-3-ylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

The InChIKey is FYOMAQPETBIFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3.C2HF3O2/c1-15(2)6-10-28-18-19(25-21(28)27-11-8-23-9-12-27)26(3)22(32)29(20(18)31)14-17(30)16-5-4-7-24-13-16;3-2(4,5)1(6)7/h4-7,13,23H,8-12,14H2,1-3H3;(H,6,7).

What are the key properties of 3-methyl-7-(3-methylbut-2-enyl)-1-(2-oxo-2-pyridin-3-ylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

3-methyl-7-(3-methylbut-2-enyl)-1-(2-oxo-2-pyridin-3-ylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 551.53 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-7-(3-methylbut-2-enyl)-1-(2-oxo-2-pyridin-3-ylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).