2-but-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid

C20H23F3N6O4 — CID 68823270

IUPAC2-but-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCOc1nc(N2CCNCC2)c2c(n1)n(C)c(=O)n2CC#CC.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O2.C2HF3O2/c1-4-6-10-24-14-15(22(3)18(24)25)20-17(26-13-7-5-2)21-16(14)23-11-8-19-9-12-23;3-2(4,5)1(6)7/h19H,8-13H2,1-3H3;(H,6,7)
InChIKeyQGISAMONBIWIPR-UHFFFAOYSA-N
MW468.44 g/mol
LogP0.60
Rot. Bonds4

About 2-but-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid

2-but-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (PubChem CID 68823270) has the molecular formula C20H23F3N6O4 and a molecular weight of 468.44 g/mol. Its IUPAC name is 2-but-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-but-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
PubChem CID68823270
Molecular FormulaC20H23F3N6O4
Molecular Weight468.44 g/mol
Exact Mass468.17
IUPAC Name2-but-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCOc1nc(N2CCNCC2)c2c(n1)n(C)c(=O)n2CC#CC.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O2.C2HF3O2/c1-4-6-10-24-14-15(22(3)18(24)25)20-17(26-13-7-5-2)21-16(14)23-11-8-19-9-12-23;3-2(4,5)1(6)7/h19H,8-13H2,1-3H3;(H,6,7)
InChIKeyQGISAMONBIWIPR-UHFFFAOYSA-N
XLogP0.60
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-but-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one
CID 67183672
7-But-2-ynyl-9-(cyclopropylmethyl)-2-methoxy-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 9934413
7,9-Bis(but-2-ynyl)-2-methoxy-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 23085270
2-(7-But-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetonitrile;2,2,2-trifluoroacetic acid
CID 23085362
7-But-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822227
2-Amino-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822369
7-But-2-ynyl-2-methoxy-6-piperazin-1-yl-9-propylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822501
7-But-2-ynyl-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822753
7-But-2-ynyl-2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823067
7-But-2-ynyl-2-ethoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823102
7-But-2-ynyl-2-(diethylamino)-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823108
9-Methyl-7-(3-methylbut-2-enyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823168

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-but-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (CID 68823270) is 2-but-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-but-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-but-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is CC#CCOc1nc(N2CCNCC2)c2c(n1)n(C)c(=O)n2CC#CC.O=C(O)C(F)(F)F.
What is the InChIKey of 2-but-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is QGISAMONBIWIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2.C2HF3O2/c1-4-6-10-24-14-15(22(3)18(24)25)20-17(26-13-7-5-2)21-16(14)23-11-8-19-9-12-23;3-2(4,5)1(6)7/h19H,8-13H2,1-3H3;(H,6,7).
What are the key properties of 2-but-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
2-but-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 468.44 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68823270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).