4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid

C21H22N6O4 — CID 59424064

IUPAC4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(=O)O)cc3)n(C)c(=O)c21
InChIInChI=1S/C21H22N6O4/c1-3-4-11-27-16-17(23-20(27)26-12-9-22-10-13-26)24-21(25(2)18(16)28)31-15-7-5-14(6-8-15)19(29)30/h5-8,22H,9-13H2,1-2H3,(H,29,30)
InChIKeyKDKDJWIFAGMWRX-UHFFFAOYSA-N
MW422.45 g/mol
LogP1.05
Rot. Bonds5

About 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid

4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid (PubChem CID 59424064) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid.

Molecular Properties

Compound Name4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid
PubChem CID59424064
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(=O)O)cc3)n(C)c(=O)c21
InChIInChI=1S/C21H22N6O4/c1-3-4-11-27-16-17(23-20(27)26-12-9-22-10-13-26)24-21(25(2)18(16)28)31-15-7-5-14(6-8-15)19(29)30/h5-8,22H,9-13H2,1-2H3,(H,29,30)
InChIKeyKDKDJWIFAGMWRX-UHFFFAOYSA-N
XLogP1.05
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.05
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 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid?
The IUPAC name of 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid (CID 59424064) is 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid.
What is the SMILES notation for 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid?
The canonical SMILES for 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(=O)O)cc3)n(C)c(=O)c21.
What is the InChIKey of 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid?
The InChIKey is KDKDJWIFAGMWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-3-4-11-27-16-17(23-20(27)26-12-9-22-10-13-26)24-21(25(2)18(16)28)31-15-7-5-14(6-8-15)19(29)30/h5-8,22H,9-13H2,1-2H3,(H,29,30).
What are the key properties of 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid?
4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid has a molecular weight of 422.45 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid is sourced from PubChem (CID 59424064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).