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

CovInDB Inhibitor

CI003542

Name

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

Molecular Formula

C₂₈H₂₅FN₄O₄

Molecular Weight

500.19 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C28H25FN4O4/c1-2-27(34)33-25-13-23-24(14-26(25)37-22-10-11-35-16-22)30-17-31-28(23)32-20-6-8-21(9-7-20)36-15-18-4-3-5-19(29)12-18/h2-9,12-14,17,22H,1,10-11,15-16H2,(H,33,34)(H,30,31,32)/t22-/m0/s1

InChI Key

POJGLMCWEBQVGJ-QFIPXVFZSA-N

Canonical SMILES

C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)cc3)ncnc2cc1O[C@H]1CCOC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

500.19 g/mol

Computed by RDKit

logP

4.75

Computed by ALOGPS

logS

-5.12

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

94.6 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.