2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid

C19H24F3N7O5 — CID 22029570

IUPAC2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C(C)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N7O3.C2HF3O2/c1-4-5-8-23-12-14(20-16(23)22-9-6-19-7-10-22)24(11(2)13(18)25)17(27)21(3)15(12)26;3-2(4,5)1(6)7/h11,19H,6-10H2,1-3H3,(H2,18,25);(H,6,7)
InChIKeyGAKLWUNMKSITGO-UHFFFAOYSA-N
MW487.44 g/mol
LogP-0.99
Rot. Bonds4

About 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid

2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 22029570) has the molecular formula C19H24F3N7O5 and a molecular weight of 487.44 g/mol. Its IUPAC name is 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID22029570
Molecular FormulaC19H24F3N7O5
Molecular Weight487.44 g/mol
Exact Mass487.18
IUPAC Name2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C(C)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N7O3.C2HF3O2/c1-4-5-8-23-12-14(20-16(23)22-9-6-19-7-10-22)24(11(2)13(18)25)17(27)21(3)15(12)26;3-2(4,5)1(6)7/h11,19H,6-10H2,1-3H3,(H2,18,25);(H,6,7)
InChIKeyGAKLWUNMKSITGO-UHFFFAOYSA-N
XLogP-0.99
TPSA157.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-1-methyl-3-(1-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 159460806
ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate
CID 23081941
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
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029703
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
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-3-[(2-chlorophenyl)methyl]-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029673
methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;2,2,2-trifluoroacetic acid
CID 23070906
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-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione
CID 10193542
7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 23070761

Frequently Asked Questions

What is the IUPAC name of 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid (CID 22029570) is 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C(C)C(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is GAKLWUNMKSITGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O3.C2HF3O2/c1-4-5-8-23-12-14(20-16(23)22-9-6-19-7-10-22)24(11(2)13(18)25)17(27)21(3)15(12)26;3-2(4,5)1(6)7/h11,19H,6-10H2,1-3H3,(H2,18,25);(H,6,7).
What are the key properties of 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid?
2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 487.44 g/mol, XLogP of -0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).