(Z)-N-[4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide

CovInDB Inhibitor

CI001342

Name

(Z)-N-[4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide

Molecular Formula

C₂₈H₂₈ClFN₆O₃

Molecular Weight

551 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(Z)-N-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]-7-ethoxy-quinazolin-6-yl]-4-(dimethylamino)-2-fluoro-but-2-enamide

InChI

InChI=1S/C28H28ClFN6O3/c1-4-38-26-15-23-20(14-24(26)35-28(37)22(30)10-12-36(2)3)27(33-17-32-23)34-18-8-9-25(21(29)13-18)39-16-19-7-5-6-11-31-19/h5-11,13-15,17H,4,12,16H2,1-3H3,(H,35,37)(H,32,33,34)/b22-10-

InChI Key

LHHLPNVJMCVRGH-YVNNLAQVSA-N

Canonical SMILES

CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C(F)=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

551 g/mol

Computed by RDKit

logP

4.8

Computed by ALOGPS

logS

-5.17

Computed by ALOGPS

Heavy Atom Count

39

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

11

Computed by RDKit

Topological Polar Surface Area

101.5 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.