(3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid

C20H22N6O2 — CID 57265869

IUPAC(3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid
SMILESC[C@H](CC(=O)O)c1nccc(N2CCN(c3cnc4ccccc4n3)CC2)n1
InChIInChI=1S/C20H22N6O2/c1-14(12-19(27)28)20-21-7-6-17(24-20)25-8-10-26(11-9-25)18-13-22-15-4-2-3-5-16(15)23-18/h2-7,13-14H,8-12H2,1H3,(H,27,28)/t14-/m1/s1
InChIKeyVIIPZEKJVIFVGU-CQSZACIVSA-N
MW378.44 g/mol
LogP2.32
Rot. Bonds5

About (3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid

(3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid (PubChem CID 57265869) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is (3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid
PubChem CID57265869
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name(3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid
SMILESC[C@H](CC(=O)O)c1nccc(N2CCN(c3cnc4ccccc4n3)CC2)n1
InChIInChI=1S/C20H22N6O2/c1-14(12-19(27)28)20-21-7-6-17(24-20)25-8-10-26(11-9-25)18-13-22-15-4-2-3-5-16(15)23-18/h2-7,13-14H,8-12H2,1H3,(H,27,28)/t14-/m1/s1
InChIKeyVIIPZEKJVIFVGU-CQSZACIVSA-N
XLogP2.32
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-bromo-1-(4-quinoxalin-2-ylpiperazin-1-yl)propan-1-one
CID 108763902
2-(4-propan-2-ylpiperidin-1-yl)quinoxaline
CID 59598901
1-[4-(3-methyl-4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]ethanol
CID 22088662
2-[4-(4-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]quinoxaline
CID 154883204
2-(4-hydroxypiperazin-1-yl)quinoxaline
CID 46878257
(4-propan-2-ylphenyl)-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 36724322
1-quinoxalin-2-ylazepane-4-carboxylic acid
CID 139695402
2-[1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)propan-2-yl]isoindole-1,3-dione
CID 108763935
3-propan-2-yl-1-quinoxalin-2-ylpyrrolidine-3-carboxylic acid
CID 106983124
[(1R)-1-[4-(1-methyl-3-oxo-2-quinoxalin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-2-yl]ethyl] butanoate
CID 20767623
2-[3-methyl-1-oxo-1-(4-quinoxalin-2-ylpiperazin-1-yl)pentan-2-yl]isoindole-1,3-dione
CID 108741363
N-(1-quinoxalin-2-ylpiperidin-4-yl)benzamide
CID 33378138

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid?
The IUPAC name of (3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid (CID 57265869) is (3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid.
What is the SMILES notation for (3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid?
The canonical SMILES for (3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid is C[C@H](CC(=O)O)c1nccc(N2CCN(c3cnc4ccccc4n3)CC2)n1.
What is the InChIKey of (3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid?
The InChIKey is VIIPZEKJVIFVGU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-14(12-19(27)28)20-21-7-6-17(24-20)25-8-10-26(11-9-25)18-13-22-15-4-2-3-5-16(15)23-18/h2-7,13-14H,8-12H2,1H3,(H,27,28)/t14-/m1/s1.
What are the key properties of (3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid?
(3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid has a molecular weight of 378.44 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid is sourced from PubChem (CID 57265869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).