(E)-4-(dimethylamino)-N-[4-(3-ethynylanilino)-7-tetrahydropyran-4-yloxy-quinazolin-6-yl]but-2-enamide

CovInDB Inhibitor

CI003568

Name

(E)-4-(dimethylamino)-N-[4-(3-ethynylanilino)-7-tetrahydropyran-4-yloxy-quinazolin-6-yl]but-2-enamide

Molecular Formula

C₂₇H₂₉N₅O₃

Molecular Weight

471.23 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-4-(dimethylamino)-N-[4-(3-ethynylanilino)-7-tetrahydropyran-4-yloxy-quinazolin-6-yl]but-2-enamide

InChI

InChI=1S/C27H29N5O3/c1-4-19-7-5-8-20(15-19)30-27-22-16-24(31-26(33)9-6-12-32(2)3)25(17-23(22)28-18-29-27)35-21-10-13-34-14-11-21/h1,5-9,15-18,21H,10-14H2,2-3H3,(H,31,33)(H,28,29,30)/b9-6+

InChI Key

WRUAWDJRNXGHMT-RMKNXTFCSA-N

Canonical SMILES

C#Cc1cccc(Nc2ncnc3cc(OC4CCOCC4)c(NC(=O)/C=C/CN(C)C)cc23)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

471.23 g/mol

Computed by RDKit

logP

3.37

Computed by ALOGPS

logS

-4.92

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

88.61 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.