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

CovInDB Inhibitor

CI003556

Name

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

Molecular Formula

C₃₀H₃₂FN₅O₄

Molecular Weight

545.24 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C30H32FN5O4/c1-36(2)13-5-8-29(37)35-27-17-25-26(18-28(27)39-15-14-38-3)32-20-33-30(25)34-23-9-11-24(12-10-23)40-19-21-6-4-7-22(31)16-21/h4-12,16-18,20H,13-15,19H2,1-3H3,(H,35,37)(H,32,33,34)/b8-5+

InChI Key

DEHYOWDSFWSILS-VMPITWQZSA-N

Canonical SMILES

COCCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)cc3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

545.24 g/mol

Computed by RDKit

logP

4.67

Computed by ALOGPS

logS

-4.98

Computed by ALOGPS

Heavy Atom Count

40

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

13

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.