2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid

C24H26F2N4O3 — CID 169212672

IUPAC2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(F)(F)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C24H26F2N4O3/c1-14-12-17(15(2)27-19-7-5-4-6-16(19)22(32)33)20-18(13-14)21(31)29(3)23(28-20)30-10-8-24(25,26)9-11-30/h4-7,12-13,15,27H,8-11H2,1-3H3,(H,32,33)
InChIKeyCXNFGBKSOHDALE-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.35
Rot. Bonds5

About 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid

2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (PubChem CID 169212672) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
PubChem CID169212672
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC Name2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(F)(F)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C24H26F2N4O3/c1-14-12-17(15(2)27-19-7-5-4-6-16(19)22(32)33)20-18(13-14)21(31)29(3)23(28-20)30-10-8-24(25,26)9-11-30/h4-7,12-13,15,27H,8-11H2,1-3H3,(H,32,33)
InChIKeyCXNFGBKSOHDALE-UHFFFAOYSA-N
XLogP4.35
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic 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-[1-[6-bromo-2-(4,4-difluoropiperidin-1-yl)-3-methyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212707
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
2-[1-[2-(3,3-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170450467
2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212562
2-[1-[3,6-dimethyl-2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753923
2-[1-[3,6-dimethyl-4-oxo-2-(3-phenylpyrrolidin-1-yl)quinazolin-8-yl]ethylamino]benzoic acid
CID 169212588
2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
2-[1-[2-[(1S,5R)-6-(dimethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170170041
2-[1-[3,6-dimethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212643
8-[1-[2-(2-hydroxyacetyl)anilino]ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753581
methyl 2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoate
CID 170753675

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid (CID 169212672) is 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCC(F)(F)CC3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
The InChIKey is CXNFGBKSOHDALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c1-14-12-17(15(2)27-19-7-5-4-6-16(19)22(32)33)20-18(13-14)21(31)29(3)23(28-20)30-10-8-24(25,26)9-11-30/h4-7,12-13,15,27H,8-11H2,1-3H3,(H,32,33).
What are the key properties of 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid?
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid has a molecular weight of 456.49 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 169212672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).