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

C24H24BrFN6O3 — CID 69101071

IUPACN-[7-[2-[acetyl(azetidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCN(C(C)=O)C1CCN1
InChIInChI=1S/C24H24BrFN6O3/c1-3-23(34)30-20-11-16-19(12-21(20)35-9-8-32(14(2)33)22-6-7-27-22)28-13-29-24(16)31-18-5-4-15(25)10-17(18)26/h3-5,10-13,22,27H,1,6-9H2,2H3,(H,30,34)(H,28,29,31)
InChIKeyOCEZEDLYJYEYSP-UHFFFAOYSA-N
MW543.40 g/mol
LogP3.95
Rot. Bonds9

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

N-[7-[2-[acetyl(azetidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide (PubChem CID 69101071) has the molecular formula C24H24BrFN6O3 and a molecular weight of 543.40 g/mol. Its IUPAC name is N-[7-[2-[acetyl(azetidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[7-[2-[acetyl(azetidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
PubChem CID69101071
Molecular FormulaC24H24BrFN6O3
Molecular Weight543.40 g/mol
Exact Mass542.11
IUPAC NameN-[7-[2-[acetyl(azetidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCN(C(C)=O)C1CCN1
InChIInChI=1S/C24H24BrFN6O3/c1-3-23(34)30-20-11-16-19(12-21(20)35-9-8-32(14(2)33)22-6-7-27-22)28-13-29-24(16)31-18-5-4-15(25)10-17(18)26/h3-5,10-13,22,27H,1,6-9H2,2H3,(H,30,34)(H,28,29,31)
InChIKeyOCEZEDLYJYEYSP-UHFFFAOYSA-N
XLogP3.95
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.40
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
CID 69101310
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
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-[7-(2-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
CID 16678242
1-[3-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropylamino]-1-oxopropane-2-sulfinic acid
CID 89465105
N-[2-[4-(4-bromo-3-chloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]-N-piperidin-3-ylpropanamide
CID 69100131
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-(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-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide
CID 89465100

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-[acetyl(azetidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[7-[2-[acetyl(azetidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide (CID 69101071) is N-[7-[2-[acetyl(azetidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[7-[2-[acetyl(azetidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[7-[2-[acetyl(azetidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCN(C(C)=O)C1CCN1.
What is the InChIKey of N-[7-[2-[acetyl(azetidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
The InChIKey is OCEZEDLYJYEYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrFN6O3/c1-3-23(34)30-20-11-16-19(12-21(20)35-9-8-32(14(2)33)22-6-7-27-22)28-13-29-24(16)31-18-5-4-15(25)10-17(18)26/h3-5,10-13,22,27H,1,6-9H2,2H3,(H,30,34)(H,28,29,31).
What are the key properties of N-[7-[2-[acetyl(azetidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
N-[7-[2-[acetyl(azetidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide has a molecular weight of 543.40 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-[acetyl(azetidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 69101071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).