1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea

C24H30FN5O4 — CID 171419900

IUPAC1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea
SMILESCOCCOc1cc(F)c2c(Nc3ccc(NC(=O)NCCC(C)(C)OC)cc3)ncnc2c1
InChIInChI=1S/C24H30FN5O4/c1-24(2,33-4)9-10-26-23(31)30-17-7-5-16(6-8-17)29-22-21-19(25)13-18(34-12-11-32-3)14-20(21)27-15-28-22/h5-8,13-15H,9-12H2,1-4H3,(H2,26,30,31)(H,27,28,29)
InChIKeyTXNGMDZDVWFENG-UHFFFAOYSA-N
MW471.53 g/mol
LogP4.47
Rot. Bonds11

About 1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea

1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea (PubChem CID 171419900) has the molecular formula C24H30FN5O4 and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea.

Molecular Properties

Compound Name1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea
PubChem CID171419900
Molecular FormulaC24H30FN5O4
Molecular Weight471.53 g/mol
Exact Mass471.23
IUPAC Name1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea
SMILESCOCCOc1cc(F)c2c(Nc3ccc(NC(=O)NCCC(C)(C)OC)cc3)ncnc2c1
InChIInChI=1S/C24H30FN5O4/c1-24(2,33-4)9-10-26-23(31)30-17-7-5-16(6-8-17)29-22-21-19(25)13-18(34-12-11-32-3)14-20(21)27-15-28-22/h5-8,13-15H,9-12H2,1-4H3,(H2,26,30,31)(H,27,28,29)
InChIKeyTXNGMDZDVWFENG-UHFFFAOYSA-N
XLogP4.47
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-4-methylpentanamide
CID 171420046
methyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate
CID 168927366
1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea
CID 171419844
1-(3-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea
CID 171419908
3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 171419946
N-[2-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-2-oxoethyl]-N,2-dimethylpropanamide
CID 171419925
tert-butyl N-[4-[(5-fluoro-7-methoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419831
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
N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]propanediamide
CID 171419828
2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate
CID 171419914
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 1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea?
The IUPAC name of 1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea (CID 171419900) is 1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea.
What is the SMILES notation for 1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea?
The canonical SMILES for 1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea is COCCOc1cc(F)c2c(Nc3ccc(NC(=O)NCCC(C)(C)OC)cc3)ncnc2c1.
What is the InChIKey of 1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea?
The InChIKey is TXNGMDZDVWFENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O4/c1-24(2,33-4)9-10-26-23(31)30-17-7-5-16(6-8-17)29-22-21-19(25)13-18(34-12-11-32-3)14-20(21)27-15-28-22/h5-8,13-15H,9-12H2,1-4H3,(H2,26,30,31)(H,27,28,29).
What are the key properties of 1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea?
1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea has a molecular weight of 471.53 g/mol, XLogP of 4.47, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea is sourced from PubChem (CID 171419900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).