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

C23H23BrFN5O3 — CID 16678242

IUPACN-[7-(2-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC(CC)NC(C)=O
InChIInChI=1S/C23H23BrFN5O3/c1-4-15(28-13(3)31)11-33-21-10-19-16(9-20(21)29-22(32)5-2)23(27-12-26-19)30-18-7-6-14(24)8-17(18)25/h5-10,12,15H,2,4,11H2,1,3H3,(H,28,31)(H,29,32)(H,26,27,30)
InChIKeyGTDDUMDJAUSXRI-UHFFFAOYSA-N
MW516.37 g/mol
LogP4.69
Rot. Bonds9

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

N-[7-(2-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide (PubChem CID 16678242) has the molecular formula C23H23BrFN5O3 and a molecular weight of 516.37 g/mol. Its IUPAC name is N-[7-(2-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[7-(2-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
PubChem CID16678242
Molecular FormulaC23H23BrFN5O3
Molecular Weight516.37 g/mol
Exact Mass515.10
IUPAC NameN-[7-(2-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC(CC)NC(C)=O
InChIInChI=1S/C23H23BrFN5O3/c1-4-15(28-13(3)31)11-33-21-10-19-16(9-20(21)29-22(32)5-2)23(27-12-26-19)30-18-7-6-14(24)8-17(18)25/h5-10,12,15H,2,4,11H2,1,3H3,(H,28,31)(H,29,32)(H,26,27,30)
InChIKeyGTDDUMDJAUSXRI-UHFFFAOYSA-N
XLogP4.69
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.37
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 16679053
N-[4-(4-bromo-2-fluoroanilino)-7-[2-(carbamoylamino)ethoxy]quinazolin-6-yl]prop-2-enamide
CID 16678955
1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid
CID 89465105
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
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-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
CID 69101310
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-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide
CID 69101001
N-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide
CID 69100536
N-[4-(4-bromo-3-chloro-2-fluoroanilino)-7-[(2S)-2-[[2-(dimethylamino)acetyl]amino]propoxy]quinazolin-6-yl]prop-2-enamide
CID 69100384
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-[7-(2-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[7-(2-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide (CID 16678242) is N-[7-(2-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[7-(2-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[7-(2-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC(CC)NC(C)=O.
What is the InChIKey of N-[7-(2-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
The InChIKey is GTDDUMDJAUSXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFN5O3/c1-4-15(28-13(3)31)11-33-21-10-19-16(9-20(21)29-22(32)5-2)23(27-12-26-19)30-18-7-6-14(24)8-17(18)25/h5-10,12,15H,2,4,11H2,1,3H3,(H,28,31)(H,29,32)(H,26,27,30).
What are the key properties of N-[7-(2-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
N-[7-(2-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide has a molecular weight of 516.37 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 16678242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).