(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-en-1-one

C26H26ClFN4O3 — CID 11431944

IUPAC(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-en-1-one
SMILESO=C(/C=C/CN1CCOCC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1
InChIInChI=1S/C26H26ClFN4O3/c27-21-12-18(5-6-22(21)28)31-26-19-13-20(24(33)2-1-7-32-8-10-34-11-9-32)25(35-15-17-3-4-17)14-23(19)29-16-30-26/h1-2,5-6,12-14,16-17H,3-4,7-11,15H2,(H,29,30,31)/b2-1+
InChIKeySZNGGSLWAWIFHF-OWOJBTEDSA-N
MW496.97 g/mol
LogP5.03
Rot. Bonds9

About (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-en-1-one

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-en-1-one (PubChem CID 11431944) has the molecular formula C26H26ClFN4O3 and a molecular weight of 496.97 g/mol. Its IUPAC name is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-en-1-one
PubChem CID11431944
Molecular FormulaC26H26ClFN4O3
Molecular Weight496.97 g/mol
Exact Mass496.17
IUPAC Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-en-1-one
SMILESO=C(/C=C/CN1CCOCC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1
InChIInChI=1S/C26H26ClFN4O3/c27-21-12-18(5-6-22(21)28)31-26-19-13-20(24(33)2-1-7-32-8-10-34-11-9-32)25(35-15-17-3-4-17)14-23(19)29-16-30-26/h1-2,5-6,12-14,16-17H,3-4,7-11,15H2,(H,29,30,31)/b2-1+
InChIKeySZNGGSLWAWIFHF-OWOJBTEDSA-N
XLogP5.03
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.97
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(diethylamino)but-2-en-1-one
CID 142693643
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 11511163
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]but-2-enamide
CID 54178033
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide
CID 69373390
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]but-2-enamide
CID 23159413
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 66936857
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-enamide
CID 76663329
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide
CID 58865003
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[[(2R)-5-oxooxolan-2-yl]methyl]piperazin-1-yl]but-2-enamide
CID 69372584
N-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 69347450
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(2-methyl-6-oxomorpholin-4-yl)piperidin-1-yl]but-2-enamide
CID 69372836
4-(2-azaspiro[3.4]octan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide
CID 123406999

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-en-1-one?
The IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-en-1-one (CID 11431944) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-en-1-one is O=C(/C=C/CN1CCOCC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1.
What is the InChIKey of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-en-1-one?
The InChIKey is SZNGGSLWAWIFHF-OWOJBTEDSA-N. The full InChI is InChI=1S/C26H26ClFN4O3/c27-21-12-18(5-6-22(21)28)31-26-19-13-20(24(33)2-1-7-32-8-10-34-11-9-32)25(35-15-17-3-4-17)14-23(19)29-16-30-26/h1-2,5-6,12-14,16-17H,3-4,7-11,15H2,(H,29,30,31)/b2-1+.
What are the key properties of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-en-1-one?
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-en-1-one has a molecular weight of 496.97 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 11431944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).