7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid

C23H25F3N6O5 — CID 23070784

IUPAC7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3cccc(OC)c3)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6O3.C2HF3O2/c1-4-5-11-27-17-18(23-20(27)26-12-9-22-10-13-26)24-21(25(2)19(17)28)30-16-8-6-7-15(14-16)29-3;3-2(4,5)1(6)7/h6-8,14,22H,9-13H2,1-3H3;(H,6,7)
InChIKeyLCZJZALPYBXCJQ-UHFFFAOYSA-N
MW522.48 g/mol
LogP2.00
Rot. Bonds5

About 7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 23070784) has the molecular formula C23H25F3N6O5 and a molecular weight of 522.48 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
PubChem CID23070784
Molecular FormulaC23H25F3N6O5
Molecular Weight522.48 g/mol
Exact Mass522.18
IUPAC Name7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3cccc(OC)c3)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6O3.C2HF3O2/c1-4-5-11-27-17-18(23-20(27)26-12-9-22-10-13-26)24-21(25(2)19(17)28)30-16-8-6-7-15(14-16)29-3;3-2(4,5)1(6)7/h6-8,14,22H,9-13H2,1-3H3;(H,6,7)
InChIKeyLCZJZALPYBXCJQ-UHFFFAOYSA-N
XLogP2.00
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 52.00
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-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid (CID 23070784) is 7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2nc(Oc3cccc(OC)c3)n(C)c(=O)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is LCZJZALPYBXCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3.C2HF3O2/c1-4-5-11-27-17-18(23-20(27)26-12-9-22-10-13-26)24-21(25(2)19(17)28)30-16-8-6-7-15(14-16)29-3;3-2(4,5)1(6)7/h6-8,14,22H,9-13H2,1-3H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 522.48 g/mol, XLogP of 2.00, 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-2-(3-methoxyphenoxy)-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23070784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).