7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

C20H27F3N6O5 — CID 22029650

IUPAC7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOCC)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O3.C2HF3O2/c1-4-6-9-23-14-15(20-17(23)22-10-7-19-8-11-22)21(3)18(26)24(16(14)25)12-13-27-5-2;3-2(4,5)1(6)7/h19H,5,7-13H2,1-3H3;(H,6,7)
InChIKeyOUOMOGARIJBFJO-UHFFFAOYSA-N
MW488.47 g/mol
LogP-0.00
Rot. Bonds6

About 7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029650) has the molecular formula C20H27F3N6O5 and a molecular weight of 488.47 g/mol. Its IUPAC name is 7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029650
Molecular FormulaC20H27F3N6O5
Molecular Weight488.47 g/mol
Exact Mass488.20
IUPAC Name7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOCC)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O3.C2HF3O2/c1-4-6-9-23-14-15(20-17(23)22-10-7-19-8-11-22)21(3)18(26)24(16(14)25)12-13-27-5-2;3-2(4,5)1(6)7/h19H,5,7-13H2,1-3H3;(H,6,7)
InChIKeyOUOMOGARIJBFJO-UHFFFAOYSA-N
XLogP-0.00
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029650) is 7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOCC)c(=O)n2C.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is OUOMOGARIJBFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3.C2HF3O2/c1-4-6-9-23-14-15(20-17(23)22-10-7-19-8-11-22)21(3)18(26)24(16(14)25)12-13-27-5-2;3-2(4,5)1(6)7/h19H,5,7-13H2,1-3H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 488.47 g/mol, XLogP of -0.00, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).