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

C23H22Cl2FN5O — CID 156889683

IUPAC(E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-[cyclobutyl(methyl)amino]but-2-enamide
SMILESCN(C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3F)c2c1Cl)C1CCC1
InChIInChI=1S/C23H22Cl2FN5O/c1-31(14-5-2-6-14)12-4-9-19(32)29-17-11-10-16-20(21(17)25)23(28-13-27-16)30-18-8-3-7-15(24)22(18)26/h3-4,7-11,13-14H,2,5-6,12H2,1H3,(H,29,32)(H,27,28,30)/b9-4+
InChIKeyGBLUVFZZIQFRPG-RUDMXATFSA-N
MW474.37 g/mol
LogP5.80
Rot. Bonds7

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

(E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-[cyclobutyl(methyl)amino]but-2-enamide (PubChem CID 156889683) has the molecular formula C23H22Cl2FN5O and a molecular weight of 474.37 g/mol. Its IUPAC name is (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-[cyclobutyl(methyl)amino]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-[cyclobutyl(methyl)amino]but-2-enamide
PubChem CID156889683
Molecular FormulaC23H22Cl2FN5O
Molecular Weight474.37 g/mol
Exact Mass473.12
IUPAC Name(E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-[cyclobutyl(methyl)amino]but-2-enamide
SMILESCN(C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3F)c2c1Cl)C1CCC1
InChIInChI=1S/C23H22Cl2FN5O/c1-31(14-5-2-6-14)12-4-9-19(32)29-17-11-10-16-20(21(17)25)23(28-13-27-16)30-18-8-3-7-15(24)22(18)26/h3-4,7-11,13-14H,2,5-6,12H2,1H3,(H,29,32)(H,27,28,30)/b9-4+
InChIKeyGBLUVFZZIQFRPG-RUDMXATFSA-N
XLogP5.80
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.37
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 156889676
(E)-N-[5-chloro-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide
CID 156889655
(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
(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)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 59404884
N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-[methyl(oxan-4-yl)amino]but-2-enamide
CID 54027399
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(piperidin-4-yl)amino]but-2-enamide
CID 22989499
N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 78160628
(E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one
CID 156693106
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 23159418
(E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide
CID 130205671

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-[cyclobutyl(methyl)amino]but-2-enamide?
The IUPAC name of (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-[cyclobutyl(methyl)amino]but-2-enamide (CID 156889683) is (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-[cyclobutyl(methyl)amino]but-2-enamide.
What is the SMILES notation for (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-[cyclobutyl(methyl)amino]but-2-enamide?
The canonical SMILES for (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-[cyclobutyl(methyl)amino]but-2-enamide is CN(C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3F)c2c1Cl)C1CCC1.
What is the InChIKey of (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-[cyclobutyl(methyl)amino]but-2-enamide?
The InChIKey is GBLUVFZZIQFRPG-RUDMXATFSA-N. The full InChI is InChI=1S/C23H22Cl2FN5O/c1-31(14-5-2-6-14)12-4-9-19(32)29-17-11-10-16-20(21(17)25)23(28-13-27-16)30-18-8-3-7-15(24)22(18)26/h3-4,7-11,13-14H,2,5-6,12H2,1H3,(H,29,32)(H,27,28,30)/b9-4+.
What are the key properties of (E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-[cyclobutyl(methyl)amino]but-2-enamide?
(E)-N-[5-chloro-4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-4-[cyclobutyl(methyl)amino]but-2-enamide has a molecular weight of 474.37 g/mol, XLogP of 5.80, 7 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-[cyclobutyl(methyl)amino]but-2-enamide is sourced from PubChem (CID 156889683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).