N-[7-(2-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide

C21H19BrFN5O3 — CID 89465100

IUPACN-[7-(2-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide
SMILESC=CC(=O)Nc1c(OCCNC(C)=O)ccc2c(Nc3ccc(Br)cc3F)ncnc12
InChIInChI=1S/C21H19BrFN5O3/c1-3-18(30)28-20-17(31-9-8-24-12(2)29)7-5-14-19(20)25-11-26-21(14)27-16-6-4-13(22)10-15(16)23/h3-7,10-11H,1,8-9H2,2H3,(H,24,29)(H,28,30)(H,25,26,27)
InChIKeyCJHBJEAMBOQVBT-UHFFFAOYSA-N
MW488.32 g/mol
LogP3.91
Rot. Bonds8

About N-[7-(2-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide

N-[7-(2-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide (PubChem CID 89465100) has the molecular formula C21H19BrFN5O3 and a molecular weight of 488.32 g/mol. Its IUPAC name is N-[7-(2-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[7-(2-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide
PubChem CID89465100
Molecular FormulaC21H19BrFN5O3
Molecular Weight488.32 g/mol
Exact Mass487.07
IUPAC NameN-[7-(2-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide
SMILESC=CC(=O)Nc1c(OCCNC(C)=O)ccc2c(Nc3ccc(Br)cc3F)ncnc12
InChIInChI=1S/C21H19BrFN5O3/c1-3-18(30)28-20-17(31-9-8-24-12(2)29)7-5-14-19(20)25-11-26-21(14)27-16-6-4-13(22)10-15(16)23/h3-7,10-11H,1,8-9H2,2H3,(H,24,29)(H,28,30)(H,25,26,27)
InChIKeyCJHBJEAMBOQVBT-UHFFFAOYSA-N
XLogP3.91
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 53.91
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'}

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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-[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-acetamidobutoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
CID 16678242
N-[7-[2-[acetyl(azetidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
CID 69101071
N-[4-(4-bromo-2,3-difluoroanilino)-7-[2-[[2-(dimethylamino)acetyl]amino]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 69101343
N-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide
CID 69100418
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

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide?
The IUPAC name of N-[7-(2-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide (CID 89465100) is N-[7-(2-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide.
What is the SMILES notation for N-[7-(2-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide?
The canonical SMILES for N-[7-(2-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide is C=CC(=O)Nc1c(OCCNC(C)=O)ccc2c(Nc3ccc(Br)cc3F)ncnc12.
What is the InChIKey of N-[7-(2-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide?
The InChIKey is CJHBJEAMBOQVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5O3/c1-3-18(30)28-20-17(31-9-8-24-12(2)29)7-5-14-19(20)25-11-26-21(14)27-16-6-4-13(22)10-15(16)23/h3-7,10-11H,1,8-9H2,2H3,(H,24,29)(H,28,30)(H,25,26,27).
What are the key properties of N-[7-(2-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide?
N-[7-(2-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide has a molecular weight of 488.32 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-acetamidoethoxy)-4-(4-bromo-2-fluoroanilino)quinazolin-8-yl]prop-2-enamide is sourced from PubChem (CID 89465100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).