N-[4-(4-bromo-2-fluoro-anilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]prop-2-enamide

CovInDB Inhibitor

CI003550

Name

N-[4-(4-bromo-2-fluoro-anilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]prop-2-enamide

Molecular Formula

C₂₁H₁₈BrFN₄O₃

Molecular Weight

472.05 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[4-(4-bromo-2-fluoro-anilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]prop-2-enamide

InChI

InChI=1S/C21H18BrFN4O3/c1-2-20(28)26-18-8-14-17(9-19(18)30-13-5-6-29-10-13)24-11-25-21(14)27-16-4-3-12(22)7-15(16)23/h2-4,7-9,11,13H,1,5-6,10H2,(H,26,28)(H,24,25,27)/t13-/m0/s1

InChI Key

CTBSCTKHZRHHJG-ZDUSSCGKSA-N

Canonical SMILES

C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1O[C@H]1CCOC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

472.05 g/mol

Computed by RDKit

logP

4.17

Computed by ALOGPS

logS

-4.88

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

85.37 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.