2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid

C23H20N6O2 — CID 50992112

IUPAC2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ncccn4)CC3)nc2c1
InChIInChI=1S/C23H20N6O2/c30-22(31)17-7-8-18-19(15-17)27-21(20(26-18)16-5-2-1-3-6-16)28-11-13-29(14-12-28)23-24-9-4-10-25-23/h1-10,15H,11-14H2,(H,30,31)
InChIKeyALUNRJJRXDRTNS-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.11
Rot. Bonds4

About 2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid

2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid (PubChem CID 50992112) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid
PubChem CID50992112
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ncccn4)CC3)nc2c1
InChIInChI=1S/C23H20N6O2/c30-22(31)17-7-8-18-19(15-17)27-21(20(26-18)16-5-2-1-3-6-16)28-11-13-29(14-12-28)23-24-9-4-10-25-23/h1-10,15H,11-14H2,(H,30,31)
InChIKeyALUNRJJRXDRTNS-UHFFFAOYSA-N
XLogP3.11
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Talotrexin
CID 130731
5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 53326156
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-
CID 360682
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
Deoxyaminopteroic Acid
CID 72441
5-(3-Cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25002772
2,3-Bis(2-pyridyl)quinoxaline-6-carboxylic acid
CID 394188
4-(quinoxalin-2-ylamino)benzoic Acid
CID 3547215
5-(Trifluoromethyl)-6-(8-(5-(trifluoromethyl)pyridin-2-ylamino)pyrido[2,3-b]pyrazin-3-yl)nicotinic acid
CID 49863891
3,5-Dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316960
5-(3,5-Difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53318248

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid?
The IUPAC name of 2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid (CID 50992112) is 2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ncccn4)CC3)nc2c1.
What is the InChIKey of 2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid?
The InChIKey is ALUNRJJRXDRTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c30-22(31)17-7-8-18-19(15-17)27-21(20(26-18)16-5-2-1-3-6-16)28-11-13-29(14-12-28)23-24-9-4-10-25-23/h1-10,15H,11-14H2,(H,30,31).
What are the key properties of 2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid?
2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid has a molecular weight of 412.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50992112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).