(E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide

CovInDB Inhibitor

CI003554

Name

(E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide

Molecular Formula

C₃₀H₃₆F₃N₇O₄

Molecular Weight

615.28 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

(E)-4-(dimethylamino)-N-[4-[[6-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]but-2-enamide

InChI

InChI=1S/C30H36F3N7O4/c1-39(2)12-6-8-27(41)37-23-11-10-20(16-22(23)30(31,32)33)36-29-21-17-25(38-28(42)9-7-13-40(3)4)26(44-15-14-43-5)18-24(21)34-19-35-29/h6-11,16-19H,12-15H2,1-5H3,(H,37,41)(H,38,42)(H,34,35,36)/b8-6+,9-7+

InChI Key

WBQXMUQWWMPSJG-CDJQDVQCSA-N

Canonical SMILES

COCCOc1cc2ncnc(Nc3ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

615.28 g/mol

Computed by RDKit

logP

3.86

Computed by ALOGPS

logS

-4.88

Computed by ALOGPS

Heavy Atom Count

44

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

14

Computed by RDKit

Topological Polar Surface Area

120.95 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.