4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide

C23H26F2N4O3 — CID 171420046

IUPAC4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide
SMILESCOCCOc1cc(F)c2c(Nc3ccc(NC(=O)CCC(C)(C)F)cc3)ncnc2c1
InChIInChI=1S/C23H26F2N4O3/c1-23(2,25)9-8-20(30)28-15-4-6-16(7-5-15)29-22-21-18(24)12-17(32-11-10-31-3)13-19(21)26-14-27-22/h4-7,12-14H,8-11H2,1-3H3,(H,28,30)(H,26,27,29)
InChIKeyXAFRGOSYFTXTCE-UHFFFAOYSA-N
MW444.48 g/mol
LogP5.00
Rot. Bonds10

About 4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide

4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide (PubChem CID 171420046) has the molecular formula C23H26F2N4O3 and a molecular weight of 444.48 g/mol. Its IUPAC name is 4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide
PubChem CID171420046
Molecular FormulaC23H26F2N4O3
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide
SMILESCOCCOc1cc(F)c2c(Nc3ccc(NC(=O)CCC(C)(C)F)cc3)ncnc2c1
InChIInChI=1S/C23H26F2N4O3/c1-23(2,25)9-8-20(30)28-15-4-6-16(7-5-15)29-22-21-18(24)12-17(32-11-10-31-3)13-19(21)26-14-27-22/h4-7,12-14H,8-11H2,1-3H3,(H,28,30)(H,26,27,29)
InChIKeyXAFRGOSYFTXTCE-UHFFFAOYSA-N
XLogP5.00
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate
CID 168927366
1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea
CID 171419900
N-[2-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-2-oxoethyl]-N,2-dimethylpropanamide
CID 171419925
N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-(oxetan-3-yl)propanediamide
CID 171419788
3-(2-tert-butylpyrrolidin-1-yl)-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-oxopropanamide
CID 171419949
3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 171419946
1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea
CID 171419908
N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide
CID 171419828
tert-butyl N-[4-[(5-fluoro-7-methoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419831
2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate
CID 171419914
1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea
CID 171419844
N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid
CID 135367697

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide?
The IUPAC name of 4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide (CID 171420046) is 4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide.
What is the SMILES notation for 4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide?
The canonical SMILES for 4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide is COCCOc1cc(F)c2c(Nc3ccc(NC(=O)CCC(C)(C)F)cc3)ncnc2c1.
What is the InChIKey of 4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide?
The InChIKey is XAFRGOSYFTXTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O3/c1-23(2,25)9-8-20(30)28-15-4-6-16(7-5-15)29-22-21-18(24)12-17(32-11-10-31-3)13-19(21)26-14-27-22/h4-7,12-14H,8-11H2,1-3H3,(H,28,30)(H,26,27,29).
What are the key properties of 4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide?
4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide has a molecular weight of 444.48 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide is sourced from PubChem (CID 171420046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).