(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-[(1R)-2-methoxy-1-methyl-ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI005103

Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-[(1R)-2-methoxy-1-methyl-ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₂₄H₂₇ClFN₅O₃

Molecular Weight

487.1786456 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-[(1R)-2-methoxy-1-methyl-ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C24H27ClFN5O3/c1-15(13-33-4)34-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(28-14-27-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14-15H,9,13H2,1-4H3,(H,30,32)(H,27,28,29)/b6-5+/t15-/m1/s1

InChI Key

UHGKHVDHBHYHFY-LLYBFZRZSA-N

Canonical SMILES

COC[C@@H](C)Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

487.1786456 g/mol

Computed by RDKit

logP

4.251

Computed by ALOGPS

logS

-6.435

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

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.