3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide

C27H25ClFN5O4 — CID 91470856

IUPAC3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCc1ccc(C=CC(=O)NO)cc1
InChIInChI=1S/C27H25ClFN5O4/c1-37-24-14-23-20(27(32-16-31-23)33-19-7-8-22(29)21(28)12-19)13-25(24)38-11-10-30-15-18-4-2-17(3-5-18)6-9-26(35)34-36/h2-9,12-14,16,30,36H,10-11,15H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyLBUPHUZBBYVKEM-UHFFFAOYSA-N
MW537.98 g/mol
LogP4.86
Rot. Bonds11

About 3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide

3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 91470856) has the molecular formula C27H25ClFN5O4 and a molecular weight of 537.98 g/mol. Its IUPAC name is 3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID91470856
Molecular FormulaC27H25ClFN5O4
Molecular Weight537.98 g/mol
Exact Mass537.16
IUPAC Name3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCc1ccc(C=CC(=O)NO)cc1
InChIInChI=1S/C27H25ClFN5O4/c1-37-24-14-23-20(27(32-16-31-23)33-19-7-8-22(29)21(28)12-19)13-25(24)38-11-10-30-15-18-4-2-17(3-5-18)6-9-26(35)34-36/h2-9,12-14,16,30,36H,10-11,15H2,1H3,(H,34,35)(H,31,32,33)
InChIKeyLBUPHUZBBYVKEM-UHFFFAOYSA-N
XLogP4.86
TPSA117.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.98
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine
CID 143645995
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid
CID 25224747
3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide
CID 163927751
CID 72715104
CID 72715104
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide
CID 143645931
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3-chloro-4-fluorophenyl)-6-(ethoxymethoxy)-7-methoxyquinazolin-4-amine
CID 150119813

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 91470856) is 3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCc1ccc(C=CC(=O)NO)cc1.
What is the InChIKey of 3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is LBUPHUZBBYVKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O4/c1-37-24-14-23-20(27(32-16-31-23)33-19-7-8-22(29)21(28)12-19)13-25(24)38-11-10-30-15-18-4-2-17(3-5-18)6-9-26(35)34-36/h2-9,12-14,16,30,36H,10-11,15H2,1H3,(H,34,35)(H,31,32,33).
What are the key properties of 3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 537.98 g/mol, XLogP of 4.86, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 91470856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).