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

CovInDB Inhibitor

CI003562

Name

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

Molecular Formula

C₃₁H₃₂FN₅O₄

Molecular Weight

557.24 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C31H32FN5O4/c1-37(2)13-4-7-30(38)36-28-16-26-27(17-29(28)41-25-12-14-39-19-25)33-20-34-31(26)35-23-8-10-24(11-9-23)40-18-21-5-3-6-22(32)15-21/h3-11,15-17,20,25H,12-14,18-19H2,1-2H3,(H,36,38)(H,33,34,35)/b7-4+/t25-/m0/s1

InChI Key

AYNJDFMFFIERLA-OGPASDKVSA-N

Canonical SMILES

CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)cc3)ncnc2cc1O[C@H]1CCOC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

557.24 g/mol

Computed by RDKit

logP

4.67

Computed by ALOGPS

logS

-4.96

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

97.84 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.