2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl acetate;2,2,2-trifluoroacetic acid

C20H25F3N6O6 — CID 22029630

IUPAC2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl acetate;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOC(C)=O)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O4.C2HF3O2/c1-4-5-8-23-14-15(20-17(23)22-9-6-19-7-10-22)21(3)18(27)24(16(14)26)11-12-28-13(2)25;3-2(4,5)1(6)7/h19H,6-12H2,1-3H3;(H,6,7)
InChIKeyUFUKCEOBCQEPBT-UHFFFAOYSA-N
MW502.45 g/mol
LogP-0.47
Rot. Bonds5

About 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl acetate;2,2,2-trifluoroacetic acid

2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl acetate;2,2,2-trifluoroacetic acid (PubChem CID 22029630) has the molecular formula C20H25F3N6O6 and a molecular weight of 502.45 g/mol. Its IUPAC name is 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl acetate;2,2,2-trifluoroacetic acid
PubChem CID22029630
Molecular FormulaC20H25F3N6O6
Molecular Weight502.45 g/mol
Exact Mass502.18
IUPAC Name2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl acetate;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOC(C)=O)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O4.C2HF3O2/c1-4-5-8-23-14-15(20-17(23)22-9-6-19-7-10-22)21(3)18(27)24(16(14)26)11-12-28-13(2)25;3-2(4,5)1(6)7/h19H,6-12H2,1-3H3;(H,6,7)
InChIKeyUFUKCEOBCQEPBT-UHFFFAOYSA-N
XLogP-0.47
TPSA140.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl acetate;2,2,2-trifluoroacetic acid (CID 22029630) is 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl acetate;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOC(C)=O)c(=O)n2C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl acetate;2,2,2-trifluoroacetic acid?
The InChIKey is UFUKCEOBCQEPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4.C2HF3O2/c1-4-5-8-23-14-15(20-17(23)22-9-6-19-7-10-22)21(3)18(27)24(16(14)26)11-12-28-13(2)25;3-2(4,5)1(6)7/h19H,6-12H2,1-3H3;(H,6,7).
What are the key properties of 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl acetate;2,2,2-trifluoroacetic acid?
2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl acetate;2,2,2-trifluoroacetic acid has a molecular weight of 502.45 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)ethyl acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).