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

C17H21F3N6O4 — CID 68823329

IUPAC7-but-2-ynyl-2-methoxy-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(C)c2nc(OC)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N6O2.C2HF3O2/c1-4-5-8-21-11-12(19(2)15(21)22)17-14(23-3)18-13(11)20-9-6-16-7-10-20;3-2(4,5)1(6)7/h16H,6-10H2,1-3H3;(H,6,7)
InChIKeyRMUZZHLABOMPIR-UHFFFAOYSA-N
MW430.39 g/mol
LogP0.20
Rot. Bonds3

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

7-but-2-ynyl-2-methoxy-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (PubChem CID 68823329) has the molecular formula C17H21F3N6O4 and a molecular weight of 430.39 g/mol. Its IUPAC name is 7-but-2-ynyl-2-methoxy-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-2-methoxy-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
PubChem CID68823329
Molecular FormulaC17H21F3N6O4
Molecular Weight430.39 g/mol
Exact Mass430.16
IUPAC Name7-but-2-ynyl-2-methoxy-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(C)c2nc(OC)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N6O2.C2HF3O2/c1-4-5-8-21-11-12(19(2)15(21)22)17-14(23-3)18-13(11)20-9-6-16-7-10-20;3-2(4,5)1(6)7/h16H,6-10H2,1-3H3;(H,6,7)
InChIKeyRMUZZHLABOMPIR-UHFFFAOYSA-N
XLogP0.20
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822502
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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-methoxy-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-2-methoxy-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (CID 68823329) is 7-but-2-ynyl-2-methoxy-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-2-methoxy-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-2-methoxy-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is CC#CCn1c(=O)n(C)c2nc(OC)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-2-methoxy-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is RMUZZHLABOMPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2.C2HF3O2/c1-4-5-8-21-11-12(19(2)15(21)22)17-14(23-3)18-13(11)20-9-6-16-7-10-20;3-2(4,5)1(6)7/h16H,6-10H2,1-3H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-2-methoxy-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-2-methoxy-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 430.39 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-2-methoxy-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68823329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).