(E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C20H18Cl2FN5O — CID 156889676

IUPAC(E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3F)c2c1Cl
InChIInChI=1S/C20H18Cl2FN5O/c1-28(2)10-4-7-16(29)26-14-9-8-13-17(18(14)22)20(25-11-24-13)27-15-6-3-5-12(21)19(15)23/h3-9,11H,10H2,1-2H3,(H,26,29)(H,24,25,27)/b7-4+
InChIKeyBVZHGGKNSBZCTH-QPJJXVBHSA-N
MW434.30 g/mol
LogP4.88
Rot. Bonds6

About (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 156889676) has the molecular formula C20H18Cl2FN5O and a molecular weight of 434.30 g/mol. Its IUPAC name is (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID156889676
Molecular FormulaC20H18Cl2FN5O
Molecular Weight434.30 g/mol
Exact Mass433.09
IUPAC Name(E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3F)c2c1Cl
InChIInChI=1S/C20H18Cl2FN5O/c1-28(2)10-4-7-16(29)26-14-9-8-13-17(18(14)22)20(25-11-24-13)27-15-6-3-5-12(21)19(15)23/h3-9,11H,10H2,1-2H3,(H,26,29)(H,24,25,27)/b7-4+
InChIKeyBVZHGGKNSBZCTH-QPJJXVBHSA-N
XLogP4.88
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide with MolForge

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Related Compounds

(E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-[cyclobutyl(methyl)amino]but-2-enamide
CID 156889683
(E)-N-[4-(3-chloro-4-fluoroanilino)-5-methylquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 156889672
(E)-N-[5-chloro-4-(4-phenoxyanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide
CID 156889668
N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 68564223
(E)-N-[5-chloro-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide
CID 156889655
N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 66769530
(E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205532
(E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 59404884
(E)-N-[4-(3-chloro-2-fluorophenoxy)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205675
(E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide
CID 130205671
(E)-N-[4-(3-chloro-2-fluoroanilino)-5-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 175414026
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 23159418

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 156889676) is (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3F)c2c1Cl.
What is the InChIKey of (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is BVZHGGKNSBZCTH-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H18Cl2FN5O/c1-28(2)10-4-7-16(29)26-14-9-8-13-17(18(14)22)20(25-11-24-13)27-15-6-3-5-12(21)19(15)23/h3-9,11H,10H2,1-2H3,(H,26,29)(H,24,25,27)/b7-4+.
What are the key properties of (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 434.30 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 156889676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).