methyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate

C21H21FN4O5 — CID 168927366

IUPACmethyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate
SMILESCOCCOc1cc(F)c2c(Nc3ccc(NC(=O)CC(=O)OC)cc3)ncnc2c1
InChIInChI=1S/C21H21FN4O5/c1-29-7-8-31-15-9-16(22)20-17(10-15)23-12-24-21(20)26-14-5-3-13(4-6-14)25-18(27)11-19(28)30-2/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyVWXBEIBBLMKLHT-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.04
Rot. Bonds9

About methyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate

methyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate (PubChem CID 168927366) has the molecular formula C21H21FN4O5 and a molecular weight of 428.42 g/mol. Its IUPAC name is methyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate
PubChem CID168927366
Molecular FormulaC21H21FN4O5
Molecular Weight428.42 g/mol
Exact Mass428.15
IUPAC Namemethyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate
SMILESCOCCOc1cc(F)c2c(Nc3ccc(NC(=O)CC(=O)OC)cc3)ncnc2c1
InChIInChI=1S/C21H21FN4O5/c1-29-7-8-31-15-9-16(22)20-17(10-15)23-12-24-21(20)26-14-5-3-13(4-6-14)25-18(27)11-19(28)30-2/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyVWXBEIBBLMKLHT-UHFFFAOYSA-N
XLogP3.04
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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
N'-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-N-(oxetan-3-yl)propanediamide
CID 171419788
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-[[(2S)-oxolan-2-yl]methyl]propanediamide
CID 171419828
1-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-3-(3-methoxy-3-methylbutyl)urea
CID 171419900
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
2,2,2-trichloroethyl N-[4-[[7-[2-(dimethylamino)ethoxy]-5-fluoroquinazolin-4-yl]amino]phenyl]carbamate
CID 171419914
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]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid
CID 135367697
methyl 3-[4-(2-methoxyethoxy)anilino]-3-oxopropanoate
CID 28638031
1-(3-cyano-3-methylbutyl)-3-[3-fluoro-4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]urea
CID 171419844

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate (CID 168927366) is methyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate is COCCOc1cc(F)c2c(Nc3ccc(NC(=O)CC(=O)OC)cc3)ncnc2c1.
What is the InChIKey of methyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate?
The InChIKey is VWXBEIBBLMKLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O5/c1-29-7-8-31-15-9-16(22)20-17(10-15)23-12-24-21(20)26-14-5-3-13(4-6-14)25-18(27)11-19(28)30-2/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,25,27)(H,23,24,26).
What are the key properties of methyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate?
methyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate has a molecular weight of 428.42 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]anilino]-3-oxopropanoate is sourced from PubChem (CID 168927366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).