1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate

C28H31F3N6O6 — CID 139477192

About 1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate

1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate (PubChem CID 139477192) has the molecular formula C28H31F3N6O6 and a molecular weight of 604.59 g/mol. Its IUPAC name is 1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate.

Molecular Properties

• Compound Name: 1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate
• PubChem CID: 139477192
• Molecular Formula: C28H31F3N6O6
• Molecular Weight: 604.59 g/mol
• Exact Mass: 604.23
• IUPAC Name: 1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate
• SMILES: CCCC(=O)OC(C)OC(=O)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC
• InChI: InChI=1S/C28H31F3N6O6/c1-5-9-21(38)42-17(4)43-27(41)37-22-24(35(7-3)26(40)36(12-6-2)25(22)39)33-23(37)19-14-32-34(16-19)15-18-10-8-11-20(13-18)28(29,30)31/h8,10-11,13-14,16-17H,5-7,9,12,15H2,1-4H3
• InChIKey: UMJKAVYAWRLYJZ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 132.24 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.59
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate?

The IUPAC name of 1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate (CID 139477192) is 1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate.

What is the SMILES notation for 1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate?

The canonical SMILES for 1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate is CCCC(=O)OC(C)OC(=O)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC.

What is the InChIKey of 1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate?

The InChIKey is UMJKAVYAWRLYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O6/c1-5-9-21(38)42-17(4)43-27(41)37-22-24(35(7-3)26(40)36(12-6-2)25(22)39)33-23(37)19-14-32-34(16-19)15-18-10-8-11-20(13-18)28(29,30)31/h8,10-11,13-14,16-17H,5-7,9,12,15H2,1-4H3.

What are the key properties of 1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate?

1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate has a molecular weight of 604.59 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate is sourced from PubChem (CID 139477192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).