N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide

C20H18BrFN4O3 — CID 16679053

IUPACN-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCOC
InChIInChI=1S/C20H18BrFN4O3/c1-3-19(27)25-17-9-13-16(10-18(17)29-7-6-28-2)23-11-24-20(13)26-15-5-4-12(21)8-14(15)22/h3-5,8-11H,1,6-7H2,2H3,(H,25,27)(H,23,24,26)
InChIKeyUJQBDJHFABZCBZ-UHFFFAOYSA-N
MW461.29 g/mol
LogP4.42
Rot. Bonds8

About N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide

N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide (PubChem CID 16679053) has the molecular formula C20H18BrFN4O3 and a molecular weight of 461.29 g/mol. Its IUPAC name is N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide
PubChem CID16679053
Molecular FormulaC20H18BrFN4O3
Molecular Weight461.29 g/mol
Exact Mass460.05
IUPAC NameN-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCOC
InChIInChI=1S/C20H18BrFN4O3/c1-3-19(27)25-17-9-13-16(10-18(17)29-7-6-28-2)23-11-24-20(13)26-15-5-4-12(21)8-14(15)22/h3-5,8-11H,1,6-7H2,2H3,(H,25,27)(H,23,24,26)
InChIKeyUJQBDJHFABZCBZ-UHFFFAOYSA-N
XLogP4.42
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.29
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide
CID 16678955
N-[4-(4-bromo-2-fluoroanilino)-7-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinazolin-6-yl]prop-2-enamide
CID 16678755
N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide
CID 16678860
1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid
CID 89465105
N-[7-[2-[acetyl(azetidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
CID 69101071
N-[7-(2-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
CID 16678242
tert-butyl N-[2-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethylamino]-2-oxoethyl]-N-methylcarbamate
CID 91087566
N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 66556108
N-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
CID 69101310
4-N-(4-bromo-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 90746816
N-[4-(4,5-dichloro-2-fluoroanilino)-7-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 69319880
N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 69320575

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide (CID 16679053) is N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCOC.
What is the InChIKey of N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide?
The InChIKey is UJQBDJHFABZCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O3/c1-3-19(27)25-17-9-13-16(10-18(17)29-7-6-28-2)23-11-24-20(13)26-15-5-4-12(21)8-14(15)22/h3-5,8-11H,1,6-7H2,2H3,(H,25,27)(H,23,24,26).
What are the key properties of N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide?
N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide has a molecular weight of 461.29 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 16679053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).