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

C24H26F2N6O3 — CID 171419844

IUPAC1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea
SMILESCOCCOc1cc(F)c2c(Nc3ccc(NC(=O)NCCC(C)(C)C#N)cc3F)ncnc2c1
InChIInChI=1S/C24H26F2N6O3/c1-24(2,13-27)6-7-28-23(33)31-15-4-5-19(17(25)10-15)32-22-21-18(26)11-16(35-9-8-34-3)12-20(21)29-14-30-22/h4-5,10-12,14H,6-9H2,1-3H3,(H2,28,31,33)(H,29,30,32)
InChIKeyJJZNUTXUWQIJGR-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.74
Rot. Bonds10

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

1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea (PubChem CID 171419844) has the molecular formula C24H26F2N6O3 and a molecular weight of 484.51 g/mol. Its IUPAC name is 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea
PubChem CID171419844
Molecular FormulaC24H26F2N6O3
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC Name1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea
SMILESCOCCOc1cc(F)c2c(Nc3ccc(NC(=O)NCCC(C)(C)C#N)cc3F)ncnc2c1
InChIInChI=1S/C24H26F2N6O3/c1-24(2,13-27)6-7-28-23(33)31-15-4-5-19(17(25)10-15)32-22-21-18(26)11-16(35-9-8-34-3)12-20(21)29-14-30-22/h4-5,10-12,14H,6-9H2,1-3H3,(H2,28,31,33)(H,29,30,32)
InChIKeyJJZNUTXUWQIJGR-UHFFFAOYSA-N
XLogP4.74
TPSA121.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea with MolForge

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Related Compounds

1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea
CID 171419900
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-fluoro-3-methylbutyl)-3-[4-[[5-fluoro-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea
CID 171419908
N-[2-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-2-oxoethyl]-N,2-dimethylpropanamide
CID 171419925
1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[(5-fluoro-7-propoxy-1,4-dihydroquinazolin-4-yl)amino]phenyl]urea;ethane
CID 168926858
N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-(oxetan-3-yl)propanediamide
CID 171419788
3-tert-butyl-N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 171419946
2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate
CID 171419914
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
tert-butyl N-[4-[(5-fluoro-7-methoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419831

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea (CID 171419844) is 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea is COCCOc1cc(F)c2c(Nc3ccc(NC(=O)NCCC(C)(C)C#N)cc3F)ncnc2c1.
What is the InChIKey of 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea?
The InChIKey is JJZNUTXUWQIJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O3/c1-24(2,13-27)6-7-28-23(33)31-15-4-5-19(17(25)10-15)32-22-21-18(26)11-16(35-9-8-34-3)12-20(21)29-14-30-22/h4-5,10-12,14H,6-9H2,1-3H3,(H2,28,31,33)(H,29,30,32).
What are the key properties of 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea?
1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea has a molecular weight of 484.51 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 171419844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).