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

C20H18BrFN6O3 — CID 16678955

IUPACN-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(N)=O
InChIInChI=1S/C20H18BrFN6O3/c1-2-18(29)27-16-8-12-15(9-17(16)31-6-5-24-20(23)30)25-10-26-19(12)28-14-4-3-11(21)7-13(14)22/h2-4,7-10H,1,5-6H2,(H,27,29)(H3,23,24,30)(H,25,26,28)
InChIKeyYMDWARQKAFASNA-UHFFFAOYSA-N
MW489.31 g/mol
LogP3.45
Rot. Bonds8

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

N-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 16678955) has the molecular formula C20H18BrFN6O3 and a molecular weight of 489.31 g/mol. Its IUPAC name is N-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide
PubChem CID16678955
Molecular FormulaC20H18BrFN6O3
Molecular Weight489.31 g/mol
Exact Mass488.06
IUPAC NameN-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(N)=O
InChIInChI=1S/C20H18BrFN6O3/c1-2-18(29)27-16-8-12-15(9-17(16)31-6-5-24-20(23)30)25-10-26-19(12)28-14-4-3-11(21)7-13(14)22/h2-4,7-10H,1,5-6H2,(H,27,29)(H3,23,24,30)(H,25,26,28)
InChIKeyYMDWARQKAFASNA-UHFFFAOYSA-N
XLogP3.45
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.31
LogP ≤ 53.45
H-Bond Donors ≤ 54
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-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinazolin-6-yl]prop-2-enamide
CID 16678755
N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 16679053
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
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-[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
N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 69101343
N-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide
CID 69100536
N-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
CID 69101310
N-[7-(2-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide
CID 89465100
N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]morpholine-4-carboxamide
CID 16679153

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide (CID 16678955) is N-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(N)=O.
What is the InChIKey of N-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide?
The InChIKey is YMDWARQKAFASNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN6O3/c1-2-18(29)27-16-8-12-15(9-17(16)31-6-5-24-20(23)30)25-10-26-19(12)28-14-4-3-11(21)7-13(14)22/h2-4,7-10H,1,5-6H2,(H,27,29)(H3,23,24,30)(H,25,26,28).
What are the key properties of N-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide?
N-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 489.31 g/mol, XLogP of 3.45, 8 rotatable bonds, 4 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-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 16678955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).