7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid

C23H25F3N6O4 — CID 23070862

IUPAC7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C)cc3)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6O2.C2HF3O2/c1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(3)19(17)28)29-16-8-6-15(2)7-9-16;3-2(4,5)1(6)7/h6-9,22H,10-14H2,1-3H3;(H,6,7)
InChIKeySMOPVAMTNJHCQA-UHFFFAOYSA-N
MW506.49 g/mol
LogP2.30
Rot. Bonds4

About 7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 23070862) has the molecular formula C23H25F3N6O4 and a molecular weight of 506.49 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
PubChem CID23070862
Molecular FormulaC23H25F3N6O4
Molecular Weight506.49 g/mol
Exact Mass506.19
IUPAC Name7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C)cc3)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6O2.C2HF3O2/c1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(3)19(17)28)29-16-8-6-15(2)7-9-16;3-2(4,5)1(6)7/h6-9,22H,10-14H2,1-3H3;(H,6,7)
InChIKeySMOPVAMTNJHCQA-UHFFFAOYSA-N
XLogP2.30
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid (CID 23070862) is 7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C)cc3)n(C)c(=O)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is SMOPVAMTNJHCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2.C2HF3O2/c1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(3)19(17)28)29-16-8-6-15(2)7-9-16;3-2(4,5)1(6)7/h6-9,22H,10-14H2,1-3H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 506.49 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-2-(4-methylphenoxy)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23070862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).