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

C25H29F3N6O5 — CID 22029805

IUPAC7-but-2-ynyl-3-methyl-1-(2-phenylmethoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOCc1ccccc1)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N6O3.C2HF3O2/c1-3-4-12-28-19-20(25-22(28)27-13-10-24-11-14-27)26(2)23(31)29(21(19)30)15-16-32-17-18-8-6-5-7-9-18;3-2(4,5)1(6)7/h5-9,24H,10-17H2,1-2H3;(H,6,7)
InChIKeyHYVMDEVQXUHJCE-UHFFFAOYSA-N
MW550.54 g/mol
LogP1.18
Rot. Bonds7

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

7-but-2-ynyl-3-methyl-1-(2-phenylmethoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029805) has the molecular formula C25H29F3N6O5 and a molecular weight of 550.54 g/mol. Its IUPAC name is 7-but-2-ynyl-3-methyl-1-(2-phenylmethoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-3-methyl-1-(2-phenylmethoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029805
Molecular FormulaC25H29F3N6O5
Molecular Weight550.54 g/mol
Exact Mass550.22
IUPAC Name7-but-2-ynyl-3-methyl-1-(2-phenylmethoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOCc1ccccc1)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N6O3.C2HF3O2/c1-3-4-12-28-19-20(25-22(28)27-13-10-24-11-14-27)26(2)23(31)29(21(19)30)15-16-32-17-18-8-6-5-7-9-18;3-2(4,5)1(6)7/h5-9,24H,10-17H2,1-2H3;(H,6,7)
InChIKeyHYVMDEVQXUHJCE-UHFFFAOYSA-N
XLogP1.18
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 51.18
H-Bond Donors ≤ 52
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-3-methyl-1-(2-phenylmethoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-3-methyl-1-(2-phenylmethoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029805) is 7-but-2-ynyl-3-methyl-1-(2-phenylmethoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-3-methyl-1-(2-phenylmethoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-3-methyl-1-(2-phenylmethoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(CCOCc1ccccc1)c(=O)n2C.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-3-methyl-1-(2-phenylmethoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is HYVMDEVQXUHJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3.C2HF3O2/c1-3-4-12-28-19-20(25-22(28)27-13-10-24-11-14-27)26(2)23(31)29(21(19)30)15-16-32-17-18-8-6-5-7-9-18;3-2(4,5)1(6)7/h5-9,24H,10-17H2,1-2H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-3-methyl-1-(2-phenylmethoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-3-methyl-1-(2-phenylmethoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 550.54 g/mol, XLogP of 1.18, 7 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-methyl-1-(2-phenylmethoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).