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

C20H28F3N7O3 — CID 68823108

IUPAC7-but-2-ynyl-2-(diethylamino)-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(C)c2nc(N(CC)CC)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N7O.C2HF3O2/c1-5-8-11-25-14-15(22(4)18(25)26)20-17(23(6-2)7-3)21-16(14)24-12-9-19-10-13-24;3-2(4,5)1(6)7/h19H,6-7,9-13H2,1-4H3;(H,6,7)
InChIKeyNHBXEXQIHPFNIK-UHFFFAOYSA-N
MW471.48 g/mol
LogP1.04
Rot. Bonds5

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

7-but-2-ynyl-2-(diethylamino)-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (PubChem CID 68823108) has the molecular formula C20H28F3N7O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(diethylamino)-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-2-(diethylamino)-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
PubChem CID68823108
Molecular FormulaC20H28F3N7O3
Molecular Weight471.48 g/mol
Exact Mass471.22
IUPAC Name7-but-2-ynyl-2-(diethylamino)-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(C)c2nc(N(CC)CC)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N7O.C2HF3O2/c1-5-8-11-25-14-15(22(4)18(25)26)20-17(23(6-2)7-3)21-16(14)24-12-9-19-10-13-24;3-2(4,5)1(6)7/h19H,6-7,9-13H2,1-4H3;(H,6,7)
InChIKeyNHBXEXQIHPFNIK-UHFFFAOYSA-N
XLogP1.04
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 51.04
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-(diethylamino)-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

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
9-Methyl-7-(3-methylbut-2-enyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823168
2-But-2-ynoxy-7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823270

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-(diethylamino)-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-2-(diethylamino)-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (CID 68823108) is 7-but-2-ynyl-2-(diethylamino)-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-2-(diethylamino)-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-2-(diethylamino)-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is CC#CCn1c(=O)n(C)c2nc(N(CC)CC)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-2-(diethylamino)-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is NHBXEXQIHPFNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O.C2HF3O2/c1-5-8-11-25-14-15(22(4)18(25)26)20-17(23(6-2)7-3)21-16(14)24-12-9-19-10-13-24;3-2(4,5)1(6)7/h19H,6-7,9-13H2,1-4H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-2-(diethylamino)-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-2-(diethylamino)-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 471.48 g/mol, XLogP of 1.04, 5 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-(diethylamino)-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68823108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).