7-but-2-ynyl-3-(2-methoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

C19H25F3N6O5 — CID 22029982

IUPAC7-but-2-ynyl-3-(2-methoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCOC.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O3.C2HF3O2/c1-4-5-8-22-13-14(19-16(22)21-9-6-18-7-10-21)23(11-12-26-3)17(25)20(2)15(13)24;3-2(4,5)1(6)7/h18H,6-12H2,1-3H3;(H,6,7)
InChIKeyJKMGXDXFJYYLDU-UHFFFAOYSA-N
MW474.44 g/mol
LogP-0.39
Rot. Bonds5

About 7-but-2-ynyl-3-(2-methoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

7-but-2-ynyl-3-(2-methoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029982) has the molecular formula C19H25F3N6O5 and a molecular weight of 474.44 g/mol. Its IUPAC name is 7-but-2-ynyl-3-(2-methoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-3-(2-methoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029982
Molecular FormulaC19H25F3N6O5
Molecular Weight474.44 g/mol
Exact Mass474.18
IUPAC Name7-but-2-ynyl-3-(2-methoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCOC.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O3.C2HF3O2/c1-4-5-8-22-13-14(19-16(22)21-9-6-18-7-10-21)23(11-12-26-3)17(25)20(2)15(13)24;3-2(4,5)1(6)7/h18H,6-12H2,1-3H3;(H,6,7)
InChIKeyJKMGXDXFJYYLDU-UHFFFAOYSA-N
XLogP-0.39
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-3-(2-methoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-3-(2-methoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029982) is 7-but-2-ynyl-3-(2-methoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-3-(2-methoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-3-(2-methoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCOC.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-3-(2-methoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is JKMGXDXFJYYLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3.C2HF3O2/c1-4-5-8-22-13-14(19-16(22)21-9-6-18-7-10-21)23(11-12-26-3)17(25)20(2)15(13)24;3-2(4,5)1(6)7/h18H,6-12H2,1-3H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-3-(2-methoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-3-(2-methoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 474.44 g/mol, XLogP of -0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-3-(2-methoxyethyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).