7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid

C20H28F3N7O4 — CID 23070860

IUPAC7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(NCCOCC)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N7O2.C2HF3O2/c1-4-6-10-25-14-15(22-18(25)24-11-7-19-8-12-24)21-17(23(3)16(14)26)20-9-13-27-5-2;3-2(4,5)1(6)7/h19H,5,7-13H2,1-3H3,(H,20,21);(H,6,7)
InChIKeyTVFJCPYHMATCIG-UHFFFAOYSA-N
MW487.48 g/mol
LogP0.64
Rot. Bonds7

About 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 23070860) has the molecular formula C20H28F3N7O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
PubChem CID23070860
Molecular FormulaC20H28F3N7O4
Molecular Weight487.48 g/mol
Exact Mass487.22
IUPAC Name7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(NCCOCC)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N7O2.C2HF3O2/c1-4-6-10-25-14-15(22-18(25)24-11-7-19-8-12-24)21-17(23(3)16(14)26)20-9-13-27-5-2;3-2(4,5)1(6)7/h19H,5,7-13H2,1-3H3,(H,20,21);(H,6,7)
InChIKeyTVFJCPYHMATCIG-UHFFFAOYSA-N
XLogP0.64
TPSA126.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid (CID 23070860) is 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2nc(NCCOCC)n(C)c(=O)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is TVFJCPYHMATCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2.C2HF3O2/c1-4-6-10-25-14-15(22-18(25)24-11-7-19-8-12-24)21-17(23(3)16(14)26)20-9-13-27-5-2;3-2(4,5)1(6)7/h19H,5,7-13H2,1-3H3,(H,20,21);(H,6,7).
What are the key properties of 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 487.48 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23070860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).