4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]benzamide

C23H27N7O3 — CID 58692546

IUPAC4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]benzamide
SMILESCNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCN(CCO)CC4)cc3)c2)n1
InChIInChI=1S/C23H27N7O3/c1-24-21-15-25-14-20(27-21)17-12-19(23(33)26-13-17)28-22(32)16-2-4-18(5-3-16)30-8-6-29(7-9-30)10-11-31/h2-5,12-15,31H,6-11H2,1H3,(H,24,27)(H,26,33)(H,28,32)
InChIKeyDUWFUEXQTMTOBG-UHFFFAOYSA-N
MW449.52 g/mol
LogP1.24
Rot. Bonds7

About 4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]benzamide

4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]benzamide (PubChem CID 58692546) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]benzamide.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]benzamide
PubChem CID58692546
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]benzamide
SMILESCNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCN(CCO)CC4)cc3)c2)n1
InChIInChI=1S/C23H27N7O3/c1-24-21-15-25-14-20(27-21)17-12-19(23(33)26-13-17)28-22(32)16-2-4-18(5-3-16)30-8-6-29(7-9-30)10-11-31/h2-5,12-15,31H,6-11H2,1H3,(H,24,27)(H,26,33)(H,28,32)
InChIKeyDUWFUEXQTMTOBG-UHFFFAOYSA-N
XLogP1.24
TPSA126.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]benzamide?
The IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]benzamide (CID 58692546) is 4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]benzamide.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]benzamide?
The canonical SMILES for 4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]benzamide is CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCN(CCO)CC4)cc3)c2)n1.
What is the InChIKey of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]benzamide?
The InChIKey is DUWFUEXQTMTOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-24-21-15-25-14-20(27-21)17-12-19(23(33)26-13-17)28-22(32)16-2-4-18(5-3-16)30-8-6-29(7-9-30)10-11-31/h2-5,12-15,31H,6-11H2,1H3,(H,24,27)(H,26,33)(H,28,32).
What are the key properties of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]benzamide?
4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]benzamide has a molecular weight of 449.52 g/mol, XLogP of 1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[5-[6-(methylamino)pyrazin-2-yl]-2-oxo-1H-pyridin-3-yl]benzamide is sourced from PubChem (CID 58692546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).