2-[1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-one

C26H24F2N4O4S — CID 142466286

IUPAC2-[1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-one
SMILESNC(Cc1cc(F)cc(F)c1)c1nc2ccccc2c(=O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C26H24F2N4O4S/c27-18-13-17(14-19(28)16-18)15-23(29)25-30-24-4-2-1-3-22(24)26(33)32(25)20-5-7-21(8-6-20)37(34,35)31-9-11-36-12-10-31/h1-8,13-14,16,23H,9-12,15,29H2
InChIKeyBZTFUEIALVJOTM-UHFFFAOYSA-N
MW526.57 g/mol
LogP2.93
Rot. Bonds6

About 2-[1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-one

2-[1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-one (PubChem CID 142466286) has the molecular formula C26H24F2N4O4S and a molecular weight of 526.57 g/mol. Its IUPAC name is 2-[1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-one
PubChem CID142466286
Molecular FormulaC26H24F2N4O4S
Molecular Weight526.57 g/mol
Exact Mass526.15
IUPAC Name2-[1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-one
SMILESNC(Cc1cc(F)cc(F)c1)c1nc2ccccc2c(=O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C26H24F2N4O4S/c27-18-13-17(14-19(28)16-18)15-23(29)25-30-24-4-2-1-3-22(24)26(33)32(25)20-5-7-21(8-6-20)37(34,35)31-9-11-36-12-10-31/h1-8,13-14,16,23H,9-12,15,29H2
InChIKeyBZTFUEIALVJOTM-UHFFFAOYSA-N
XLogP2.93
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 154628986
N-[2-(3,5-difluorophenyl)-1-[7-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]formamide
CID 146178524
N-[(1R)-1-[7-bromo-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropyl-3H-pyrazol-1-ium-1-yl)acetamide
CID 155772748
2-(3-cyclopropylpyrazol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[7-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide
CID 146178694
4-(2,2-dimethylpropyl)-N-[1-[3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 91237736
2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-2-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyridin-4-ylquinazolin-2-yl]ethyl]acetamide
CID 146178527
4-[2-[(1S)-1-[[2-[(2R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-7-yl]-N-methylbenzamide
CID 153352154
2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-cyclopropylphenyl)-7-(2,2,2-trifluoroethylamino)quinazolin-4-one
CID 154628856
N-morpholin-4-yl-2-[4-oxo-3-(4-sulfamoylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 162647479
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-methylbenzenesulfonamide
CID 4016361
1-[(3-fluorophenyl)methyl]-5-morpholin-4-ylsulfonylpyridin-2-one
CID 53170598
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide
CID 176513925

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-one?
The IUPAC name of 2-[1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-one (CID 142466286) is 2-[1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-one is NC(Cc1cc(F)cc(F)c1)c1nc2ccccc2c(=O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-[1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-one?
The InChIKey is BZTFUEIALVJOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O4S/c27-18-13-17(14-19(28)16-18)15-23(29)25-30-24-4-2-1-3-22(24)26(33)32(25)20-5-7-21(8-6-20)37(34,35)31-9-11-36-12-10-31/h1-8,13-14,16,23H,9-12,15,29H2.
What are the key properties of 2-[1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-one?
2-[1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-one has a molecular weight of 526.57 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-2-(3,5-difluorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)quinazolin-4-one is sourced from PubChem (CID 142466286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).