7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid

C19H21F3N6O4 — CID 22029703

IUPAC7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESC#CCn1c(=O)c2c(nc(N3CCNCC3)n2CC#CC)n(C)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6O2.C2HF3O2/c1-4-6-10-22-13-14(19-16(22)21-11-7-18-8-12-21)20(3)17(25)23(9-5-2)15(13)24;3-2(4,5)1(6)7/h2,18H,7-12H2,1,3H3;(H,6,7)
InChIKeyVVNHSWZPXMZLEF-UHFFFAOYSA-N
MW454.41 g/mol
LogP-0.40
Rot. Bonds3

About 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid

7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029703) has the molecular formula C19H21F3N6O4 and a molecular weight of 454.41 g/mol. Its IUPAC name is 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029703
Molecular FormulaC19H21F3N6O4
Molecular Weight454.41 g/mol
Exact Mass454.16
IUPAC Name7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESC#CCn1c(=O)c2c(nc(N3CCNCC3)n2CC#CC)n(C)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6O2.C2HF3O2/c1-4-6-10-22-13-14(19-16(22)21-11-7-18-8-12-21)20(3)17(25)23(9-5-2)15(13)24;3-2(4,5)1(6)7/h2,18H,7-12H2,1,3H3;(H,6,7)
InChIKeyVVNHSWZPXMZLEF-UHFFFAOYSA-N
XLogP-0.40
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029552
2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid
CID 22029570
7-but-2-ynyl-1-methyl-3-(1-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 159460806
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-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029515
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid
CID 23070697
7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 23070681
7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 23070761
3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 23071003
1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029936
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione
CID 10193542
1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029906

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029703) is 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid is C#CCn1c(=O)c2c(nc(N3CCNCC3)n2CC#CC)n(C)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is VVNHSWZPXMZLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2.C2HF3O2/c1-4-6-10-22-13-14(19-16(22)21-11-7-18-8-12-21)20(3)17(25)23(9-5-2)15(13)24;3-2(4,5)1(6)7/h2,18H,7-12H2,1,3H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 454.41 g/mol, XLogP of -0.40, 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-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).