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

C26H31F3N6O6 — CID 22029447

IUPAC2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]ethyl benzoate;2,2,2-trifluoroacetic acid
SMILESCC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOC(=O)c1ccccc1)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N6O4.C2HF3O2/c1-17(2)9-12-29-19-20(26-23(29)28-13-10-25-11-14-28)27(3)24(33)30(21(19)31)15-16-34-22(32)18-7-5-4-6-8-18;3-2(4,5)1(6)7/h4-9,25H,10-16H2,1-3H3;(H,6,7)
InChIKeyCJXADBMFHIQSKQ-UHFFFAOYSA-N
MW580.56 g/mol
LogP1.76
Rot. Bonds7

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

2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]ethyl benzoate;2,2,2-trifluoroacetic acid (PubChem CID 22029447) has the molecular formula C26H31F3N6O6 and a molecular weight of 580.56 g/mol. Its IUPAC name is 2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]ethyl benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]ethyl benzoate;2,2,2-trifluoroacetic acid
PubChem CID22029447
Molecular FormulaC26H31F3N6O6
Molecular Weight580.56 g/mol
Exact Mass580.23
IUPAC Name2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]ethyl benzoate;2,2,2-trifluoroacetic acid
SMILESCC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOC(=O)c1ccccc1)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N6O4.C2HF3O2/c1-17(2)9-12-29-19-20(26-23(29)28-13-10-25-11-14-28)27(3)24(33)30(21(19)31)15-16-34-22(32)18-7-5-4-6-8-18;3-2(4,5)1(6)7/h4-9,25H,10-16H2,1-3H3;(H,6,7)
InChIKeyCJXADBMFHIQSKQ-UHFFFAOYSA-N
XLogP1.76
TPSA140.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.56
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]ethyl benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]ethyl benzoate;2,2,2-trifluoroacetic acid (CID 22029447) is 2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]ethyl benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]ethyl benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]ethyl benzoate;2,2,2-trifluoroacetic acid is CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOC(=O)c1ccccc1)c(=O)n2C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]ethyl benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is CJXADBMFHIQSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4.C2HF3O2/c1-17(2)9-12-29-19-20(26-23(29)28-13-10-25-11-14-28)27(3)24(33)30(21(19)31)15-16-34-22(32)18-7-5-4-6-8-18;3-2(4,5)1(6)7/h4-9,25H,10-16H2,1-3H3;(H,6,7).
What are the key properties of 2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]ethyl benzoate;2,2,2-trifluoroacetic acid?
2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]ethyl benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 580.56 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]ethyl benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).