3-[2-[4-(oxan-4-ylamino)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-1H-quinoxalin-2-one;hydrochloride

C23H27ClN6O2 — CID 67251392

IUPAC3-[2-[4-(oxan-4-ylamino)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-1H-quinoxalin-2-one;hydrochloride
SMILESCl.O=c1[nH]c2ccccc2nc1C=Cc1nc(NC2CCOCC2)cc(N2CCCC2)n1
InChIInChI=1S/C23H26N6O2.ClH/c30-23-19(25-17-5-1-2-6-18(17)26-23)7-8-20-27-21(24-16-9-13-31-14-10-16)15-22(28-20)29-11-3-4-12-29;/h1-2,5-8,15-16H,3-4,9-14H2,(H,26,30)(H,24,27,28);1H
InChIKeyUXTAGZWJIILFSP-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.50
Rot. Bonds5

About 3-[2-[4-(oxan-4-ylamino)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-1H-quinoxalin-2-one;hydrochloride

3-[2-[4-(oxan-4-ylamino)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-1H-quinoxalin-2-one;hydrochloride (PubChem CID 67251392) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 3-[2-[4-(oxan-4-ylamino)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-1H-quinoxalin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[2-[4-(oxan-4-ylamino)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-1H-quinoxalin-2-one;hydrochloride
PubChem CID67251392
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Name3-[2-[4-(oxan-4-ylamino)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-1H-quinoxalin-2-one;hydrochloride
SMILESCl.O=c1[nH]c2ccccc2nc1C=Cc1nc(NC2CCOCC2)cc(N2CCCC2)n1
InChIInChI=1S/C23H26N6O2.ClH/c30-23-19(25-17-5-1-2-6-18(17)26-23)7-8-20-27-21(24-16-9-13-31-14-10-16)15-22(28-20)29-11-3-4-12-29;/h1-2,5-8,15-16H,3-4,9-14H2,(H,26,30)(H,24,27,28);1H
InChIKeyUXTAGZWJIILFSP-UHFFFAOYSA-N
XLogP3.50
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-[4-(oxan-4-ylamino)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-1H-quinoxalin-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(oxan-4-ylamino)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-1H-quinoxalin-2-one;hydrochloride?
The IUPAC name of 3-[2-[4-(oxan-4-ylamino)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-1H-quinoxalin-2-one;hydrochloride (CID 67251392) is 3-[2-[4-(oxan-4-ylamino)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-1H-quinoxalin-2-one;hydrochloride.
What is the SMILES notation for 3-[2-[4-(oxan-4-ylamino)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-1H-quinoxalin-2-one;hydrochloride?
The canonical SMILES for 3-[2-[4-(oxan-4-ylamino)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-1H-quinoxalin-2-one;hydrochloride is Cl.O=c1[nH]c2ccccc2nc1C=Cc1nc(NC2CCOCC2)cc(N2CCCC2)n1.
What is the InChIKey of 3-[2-[4-(oxan-4-ylamino)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-1H-quinoxalin-2-one;hydrochloride?
The InChIKey is UXTAGZWJIILFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2.ClH/c30-23-19(25-17-5-1-2-6-18(17)26-23)7-8-20-27-21(24-16-9-13-31-14-10-16)15-22(28-20)29-11-3-4-12-29;/h1-2,5-8,15-16H,3-4,9-14H2,(H,26,30)(H,24,27,28);1H.
What are the key properties of 3-[2-[4-(oxan-4-ylamino)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-1H-quinoxalin-2-one;hydrochloride?
3-[2-[4-(oxan-4-ylamino)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-1H-quinoxalin-2-one;hydrochloride has a molecular weight of 454.96 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(oxan-4-ylamino)-6-pyrrolidin-1-ylpyrimidin-2-yl]ethenyl]-1H-quinoxalin-2-one;hydrochloride is sourced from PubChem (CID 67251392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).