(E)-N-[4-(3-chloro-4-fluoro-anilino)-6-[(3R)-tetrahydrofuran-3-yl]oxy-quinazolin-7-yl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI006777

Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)-6-[(3R)-tetrahydrofuran-3-yl]oxy-quinazolin-7-yl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₂₄H₂₅ClFN₅O₃

Molecular Weight

485.1629956 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)-6-[(3R)-tetrahydrofuran-3-yl]oxy-quinazolin-7-yl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-12-20-17(11-22(21)34-16-7-9-33-13-16)24(28-14-27-20)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m1/s1

InChI Key

WRUDTZAASVCWAT-QDLOVBKTSA-N

Canonical SMILES

CN(C)C/C=C/C(=O)Nc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O[C@@H]1CCOC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

485.1629956 g/mol

Computed by RDKit

logP

4.201

Computed by ALOGPS

logS

-6.651

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

88.61 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.