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

CovInDB Inhibitor

CI003567

Name

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

Molecular Formula

C₂₅H₂₅FN₆O₃

Molecular Weight

476.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C25H25FN6O3/c1-32(2)8-3-4-24(33)31-22-11-19-21(12-23(22)35-18-7-9-34-14-18)28-15-29-25(19)30-17-5-6-20(26)16(10-17)13-27/h3-6,10-12,15,18H,7-9,14H2,1-2H3,(H,31,33)(H,28,29,30)/b4-3+/t18-/m0/s1

InChI Key

XUOCQQYXPHQNIP-WHLIDYPQSA-N

Canonical SMILES

CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(C#N)c3)ncnc2cc1O[C@H]1CCOC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

476.2 g/mol

Computed by RDKit

logP

3.08

Computed by ALOGPS

logS

-4.34

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

112.4 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.