7-but-2-ynyl-2-chloro-9-(furan-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid

C19H18ClF3N6O4 — CID 87588598

IUPAC7-but-2-ynyl-2-chloro-9-(furan-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(-c2ccoc2)c2nc(Cl)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17ClN6O2.C2HF3O2/c1-2-3-7-23-13-14(22-8-5-19-6-9-22)20-16(18)21-15(13)24(17(23)25)12-4-10-26-11-12;3-2(4,5)1(6)7/h4,10-11,19H,5-9H2,1H3;(H,6,7)
InChIKeyULDFBNMFIVTSFR-UHFFFAOYSA-N
MW486.84 g/mol
LogP1.89
Rot. Bonds3

About 7-but-2-ynyl-2-chloro-9-(furan-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-2-chloro-9-(furan-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (PubChem CID 87588598) has the molecular formula C19H18ClF3N6O4 and a molecular weight of 486.84 g/mol. Its IUPAC name is 7-but-2-ynyl-2-chloro-9-(furan-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-2-chloro-9-(furan-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
PubChem CID87588598
Molecular FormulaC19H18ClF3N6O4
Molecular Weight486.84 g/mol
Exact Mass486.10
IUPAC Name7-but-2-ynyl-2-chloro-9-(furan-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(=O)n(-c2ccoc2)c2nc(Cl)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17ClN6O2.C2HF3O2/c1-2-3-7-23-13-14(22-8-5-19-6-9-22)20-16(18)21-15(13)24(17(23)25)12-4-10-26-11-12;3-2(4,5)1(6)7/h4,10-11,19H,5-9H2,1H3;(H,6,7)
InChIKeyULDFBNMFIVTSFR-UHFFFAOYSA-N
XLogP1.89
TPSA118.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.84
LogP ≤ 51.89
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-chloro-9-(furan-3-yl)-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

2-(7-but-2-ynyl-2-chloro-8-oxo-6-piperazin-1-ylpurin-9-yl)acetamide;2,2,2-trifluoroacetic acid
CID 87588535
7-but-2-ynyl-2-chloro-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 87588714
7-but-2-ynyl-9-(2-chloro-4-pyridinyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 87588892
7-but-2-enyl-2-chloro-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 160506887
7-but-2-ynyl-2-chloro-9-[2-hydroxy-2-(methylamino)ethyl]-6-piperazin-1-ylpurin-8-one
CID 142903624
7-but-2-ynyl-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68822227
7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823067
6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid
CID 86605134
7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029515
2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid
CID 86605132
7-but-2-ynyl-3-[(2-chlorophenyl)methyl]-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029673
7-but-2-ynyl-9-(6-oxo-1H-pyridin-3-yl)-6-piperazin-1-ylpurin-8-one
CID 23085312

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-chloro-9-(furan-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-2-chloro-9-(furan-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (CID 87588598) is 7-but-2-ynyl-2-chloro-9-(furan-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-2-chloro-9-(furan-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-2-chloro-9-(furan-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is CC#CCn1c(=O)n(-c2ccoc2)c2nc(Cl)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-2-chloro-9-(furan-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is ULDFBNMFIVTSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2.C2HF3O2/c1-2-3-7-23-13-14(22-8-5-19-6-9-22)20-16(18)21-15(13)24(17(23)25)12-4-10-26-11-12;3-2(4,5)1(6)7/h4,10-11,19H,5-9H2,1H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-2-chloro-9-(furan-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-2-chloro-9-(furan-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 486.84 g/mol, XLogP of 1.89, 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-chloro-9-(furan-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87588598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).