ethyl 3-(4-pyrazin-2-ylpiperazin-1-yl)-4-(pyridine-3-carbonylamino)benzoate

C23H24N6O3 — CID 53311558

IUPACethyl 3-(4-pyrazin-2-ylpiperazin-1-yl)-4-(pyridine-3-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccnc2)c(N2CCN(c3cnccn3)CC2)c1
InChIInChI=1S/C23H24N6O3/c1-2-32-23(31)17-5-6-19(27-22(30)18-4-3-7-24-15-18)20(14-17)28-10-12-29(13-11-28)21-16-25-8-9-26-21/h3-9,14-16H,2,10-13H2,1H3,(H,27,30)
InChIKeyYUCVFFLWKXEKOZ-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.63
Rot. Bonds6

About ethyl 3-(4-pyrazin-2-ylpiperazin-1-yl)-4-(pyridine-3-carbonylamino)benzoate

ethyl 3-(4-pyrazin-2-ylpiperazin-1-yl)-4-(pyridine-3-carbonylamino)benzoate (PubChem CID 53311558) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is ethyl 3-(4-pyrazin-2-ylpiperazin-1-yl)-4-(pyridine-3-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(4-pyrazin-2-ylpiperazin-1-yl)-4-(pyridine-3-carbonylamino)benzoate
PubChem CID53311558
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Nameethyl 3-(4-pyrazin-2-ylpiperazin-1-yl)-4-(pyridine-3-carbonylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccnc2)c(N2CCN(c3cnccn3)CC2)c1
InChIInChI=1S/C23H24N6O3/c1-2-32-23(31)17-5-6-19(27-22(30)18-4-3-7-24-15-18)20(14-17)28-10-12-29(13-11-28)21-16-25-8-9-26-21/h3-9,14-16H,2,10-13H2,1H3,(H,27,30)
InChIKeyYUCVFFLWKXEKOZ-UHFFFAOYSA-N
XLogP2.63
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-pyrazin-2-ylpiperazin-1-yl)-4-(pyridine-3-carbonylamino)benzoate?
The IUPAC name of ethyl 3-(4-pyrazin-2-ylpiperazin-1-yl)-4-(pyridine-3-carbonylamino)benzoate (CID 53311558) is ethyl 3-(4-pyrazin-2-ylpiperazin-1-yl)-4-(pyridine-3-carbonylamino)benzoate.
What is the SMILES notation for ethyl 3-(4-pyrazin-2-ylpiperazin-1-yl)-4-(pyridine-3-carbonylamino)benzoate?
The canonical SMILES for ethyl 3-(4-pyrazin-2-ylpiperazin-1-yl)-4-(pyridine-3-carbonylamino)benzoate is CCOC(=O)c1ccc(NC(=O)c2cccnc2)c(N2CCN(c3cnccn3)CC2)c1.
What is the InChIKey of ethyl 3-(4-pyrazin-2-ylpiperazin-1-yl)-4-(pyridine-3-carbonylamino)benzoate?
The InChIKey is YUCVFFLWKXEKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-2-32-23(31)17-5-6-19(27-22(30)18-4-3-7-24-15-18)20(14-17)28-10-12-29(13-11-28)21-16-25-8-9-26-21/h3-9,14-16H,2,10-13H2,1H3,(H,27,30).
What are the key properties of ethyl 3-(4-pyrazin-2-ylpiperazin-1-yl)-4-(pyridine-3-carbonylamino)benzoate?
ethyl 3-(4-pyrazin-2-ylpiperazin-1-yl)-4-(pyridine-3-carbonylamino)benzoate has a molecular weight of 432.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-pyrazin-2-ylpiperazin-1-yl)-4-(pyridine-3-carbonylamino)benzoate is sourced from PubChem (CID 53311558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).