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

CovInDB Inhibitor

CI003541

Name

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

Molecular Formula

C₂₈H₂₄ClFN₄O₄

Molecular Weight

534.15 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C28H24ClFN4O4/c1-2-27(35)34-24-12-21-23(13-26(24)38-20-8-9-36-15-20)31-16-32-28(21)33-19-6-7-25(22(29)11-19)37-14-17-4-3-5-18(30)10-17/h2-7,10-13,16,20H,1,8-9,14-15H2,(H,34,35)(H,31,32,33)/t20-/m0/s1

InChI Key

KJWFTBOQRPCFQT-FQEVSTJZSA-N

Canonical SMILES

C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

534.15 g/mol

Computed by RDKit

logP

5.34

Computed by ALOGPS

logS

-5.28

Computed by ALOGPS

Heavy Atom Count

38

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.