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

C16H20ClF3N6O3 — CID 160506887

IUPAC7-but-2-enyl-2-chloro-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC=CCn1c(=O)n(C)c2nc(Cl)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19ClN6O.C2HF3O2/c1-3-4-7-21-10-11(19(2)14(21)22)17-13(15)18-12(10)20-8-5-16-6-9-20;3-2(4,5)1(6)7/h3-4,16H,5-9H2,1-2H3;(H,6,7)
InChIKeyQSNJMIKXGRQQPB-UHFFFAOYSA-N
MW436.82 g/mol
LogP1.40
Rot. Bonds3

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

7-but-2-enyl-2-chloro-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (PubChem CID 160506887) has the molecular formula C16H20ClF3N6O3 and a molecular weight of 436.82 g/mol. Its IUPAC name is 7-but-2-enyl-2-chloro-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-enyl-2-chloro-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
PubChem CID160506887
Molecular FormulaC16H20ClF3N6O3
Molecular Weight436.82 g/mol
Exact Mass436.12
IUPAC Name7-but-2-enyl-2-chloro-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
SMILESCC=CCn1c(=O)n(C)c2nc(Cl)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19ClN6O.C2HF3O2/c1-3-4-7-21-10-11(19(2)14(21)22)17-13(15)18-12(10)20-8-5-16-6-9-20;3-2(4,5)1(6)7/h3-4,16H,5-9H2,1-2H3;(H,6,7)
InChIKeyQSNJMIKXGRQQPB-UHFFFAOYSA-N
XLogP1.40
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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
2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid
CID 86605132
7-but-2-ynyl-2-chloro-9-(cyclopropylmethyl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 87588714
7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823241
7-but-2-ynyl-2-chloro-9-(furan-3-yl)-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 87588598
1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029936
6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid
CID 86605134
methane;N-methyl-2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-7-prop-2-enylpurin-1-yl)acetamide;2,2,2-trifluoroacetic acid
CID 158200179
1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029906
7-but-2-ynyl-2-methoxy-6-piperazin-1-yl-9-prop-2-enylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823067
4-[2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 22029955
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029703

Frequently Asked Questions

What is the IUPAC name of 7-but-2-enyl-2-chloro-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-enyl-2-chloro-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid (CID 160506887) is 7-but-2-enyl-2-chloro-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-enyl-2-chloro-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-enyl-2-chloro-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is CC=CCn1c(=O)n(C)c2nc(Cl)nc(N3CCNCC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-enyl-2-chloro-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is QSNJMIKXGRQQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN6O.C2HF3O2/c1-3-4-7-21-10-11(19(2)14(21)22)17-13(15)18-12(10)20-8-5-16-6-9-20;3-2(4,5)1(6)7/h3-4,16H,5-9H2,1-2H3;(H,6,7).
What are the key properties of 7-but-2-enyl-2-chloro-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid?
7-but-2-enyl-2-chloro-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 436.82 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-enyl-2-chloro-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160506887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).