(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]-4-(diisopropylamino)but-2-enamide

CovInDB Inhibitor

CI003688

Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]-4-(diisopropylamino)but-2-enamide

Molecular Formula

C₂₅H₂₉ClFN₅O₂

Molecular Weight

485.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]-4-(diisopropylamino)but-2-enamide

InChI

InChI=1S/C25H29ClFN5O2/c1-15(2)32(16(3)4)10-6-7-24(33)31-22-12-18-21(13-23(22)34-5)28-14-29-25(18)30-17-8-9-20(27)19(26)11-17/h6-9,11-16H,10H2,1-5H3,(H,31,33)(H,28,29,30)/b7-6+

InChI Key

LJRGBEPLXWZRBM-VOTSOKGWSA-N

Canonical SMILES

COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C(C)C)C(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

485.2 g/mol

Computed by RDKit

logP

4.86

Computed by ALOGPS

logS

-4.99

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

79.38 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.