N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide

C23H21BrFN5O3 — CID 16678860

IUPACN-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)C1CC1
InChIInChI=1S/C23H21BrFN5O3/c1-2-21(31)29-19-10-15-18(11-20(19)33-8-7-26-23(32)13-3-4-13)27-12-28-22(15)30-17-6-5-14(24)9-16(17)25/h2,5-6,9-13H,1,3-4,7-8H2,(H,26,32)(H,29,31)(H,27,28,30)
InChIKeyKDCWCHYNUNBAEU-UHFFFAOYSA-N
MW514.36 g/mol
LogP4.30
Rot. Bonds9

About N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide

N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide (PubChem CID 16678860) has the molecular formula C23H21BrFN5O3 and a molecular weight of 514.36 g/mol. Its IUPAC name is N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide
PubChem CID16678860
Molecular FormulaC23H21BrFN5O3
Molecular Weight514.36 g/mol
Exact Mass513.08
IUPAC NameN-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)C1CC1
InChIInChI=1S/C23H21BrFN5O3/c1-2-21(31)29-19-10-15-18(11-20(19)33-8-7-26-23(32)13-3-4-13)27-12-28-22(15)30-17-6-5-14(24)9-16(17)25/h2,5-6,9-13H,1,3-4,7-8H2,(H,26,32)(H,29,31)(H,27,28,30)
InChIKeyKDCWCHYNUNBAEU-UHFFFAOYSA-N
XLogP4.30
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.36
LogP ≤ 54.30
H-Bond Donors ≤ 53
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'}

Analyze N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide 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

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-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 16679053
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
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(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
CID 69101310
N-[2-[4-(4,5-dichloro-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]propanamide
CID 69100536
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-[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-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide (CID 16678860) is N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide is C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide?
The InChIKey is KDCWCHYNUNBAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN5O3/c1-2-21(31)29-19-10-15-18(11-20(19)33-8-7-26-23(32)13-3-4-13)27-12-28-22(15)30-17-6-5-14(24)9-16(17)25/h2,5-6,9-13H,1,3-4,7-8H2,(H,26,32)(H,29,31)(H,27,28,30).
What are the key properties of N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide?
N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide has a molecular weight of 514.36 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-bromo-2-fluoroanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxyethyl]cyclopropanecarboxamide is sourced from PubChem (CID 16678860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).