N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide

C21H20BrF2N5O2 — CID 71244667

IUPACN-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1NC(=O)C(F)=CCN(C)C
InChIInChI=1S/C21H20BrF2N5O2/c1-29(2)7-6-14(23)21(30)28-18-9-13-17(10-19(18)31-3)25-11-26-20(13)27-16-5-4-12(22)8-15(16)24/h4-6,8-11H,7H2,1-3H3,(H,28,30)(H,25,26,27)
InChIKeyQCEVSAJBJUEMAG-UHFFFAOYSA-N
MW492.32 g/mol
LogP4.64
Rot. Bonds7

About N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide

N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide (PubChem CID 71244667) has the molecular formula C21H20BrF2N5O2 and a molecular weight of 492.32 g/mol. Its IUPAC name is N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide.

Molecular Properties

Compound NameN-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
PubChem CID71244667
Molecular FormulaC21H20BrF2N5O2
Molecular Weight492.32 g/mol
Exact Mass491.08
IUPAC NameN-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1NC(=O)C(F)=CCN(C)C
InChIInChI=1S/C21H20BrF2N5O2/c1-29(2)7-6-14(23)21(30)28-18-9-13-17(10-19(18)31-3)25-11-26-20(13)27-16-5-4-12(22)8-15(16)24/h4-6,8-11H,7H2,1-3H3,(H,28,30)(H,25,26,27)
InChIKeyQCEVSAJBJUEMAG-UHFFFAOYSA-N
XLogP4.64
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
CID 71512474
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(diethylamino)-2-fluorobut-2-enamide
CID 140723094
N-[4-(4-bromo-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 16679053
(Z)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-piperidin-1-ylbut-2-enamide
CID 85471151
N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine
CID 157222571
5-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypentanamide;ethane
CID 145016655
4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 68530871
(2R)-2-[(E)-3-[[4-(5-bromo-2-methoxyanilino)-7-methoxyquinazolin-6-yl]amino]-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
CID 174206911
N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-pyrrolidin-1-ylbut-2-enamide
CID 71244665
(E)-4-(dimethylamino)-N-[4-[2-fluoro-4-(1H-pyrazol-5-yloxy)anilino]-7-methoxyquinazolin-6-yl]but-2-enamide
CID 146295067
(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one
CID 158629687

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
The IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide (CID 71244667) is N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide.
What is the SMILES notation for N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
The canonical SMILES for N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide is COc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1NC(=O)C(F)=CCN(C)C.
What is the InChIKey of N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
The InChIKey is QCEVSAJBJUEMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF2N5O2/c1-29(2)7-6-14(23)21(30)28-18-9-13-17(10-19(18)31-3)25-11-26-20(13)27-16-5-4-12(22)8-15(16)24/h4-6,8-11H,7H2,1-3H3,(H,28,30)(H,25,26,27).
What are the key properties of N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide?
N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide has a molecular weight of 492.32 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide is sourced from PubChem (CID 71244667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).