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

CovInDB Inhibitor

CI003585

Name

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

Molecular Formula

C₂₂H₂₁ClFN₅O₂

Molecular Weight

441.14 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-(cyclopropylamino)but-2-enamide

InChI

InChI=1S/C22H21ClFN5O2/c1-31-20-11-18-15(10-19(20)29-21(30)3-2-8-25-13-4-5-13)22(27-12-26-18)28-14-6-7-17(24)16(23)9-14/h2-3,6-7,9-13,25H,4-5,8H2,1H3,(H,29,30)(H,26,27,28)/b3-2+

InChI Key

LRTVXQVIODSZCS-NSCUHMNNSA-N

Canonical SMILES

COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNC1CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

441.14 g/mol

Computed by RDKit

logP

3.83

Computed by ALOGPS

logS

-4.98

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

88.17 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.