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

CovInDB Inhibitor

CI003543

Name

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

Molecular Formula

C₂₇H₂₄ClN₅O₄

Molecular Weight

517.15 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C27H24ClN5O4/c1-2-26(34)33-23-12-20-22(13-25(23)37-19-8-10-35-15-19)30-16-31-27(20)32-17-6-7-24(21(28)11-17)36-14-18-5-3-4-9-29-18/h2-7,9,11-13,16,19H,1,8,10,14-15H2,(H,33,34)(H,30,31,32)/t19-/m0/s1

InChI Key

HEZQTKMLVXPHPR-IBGZPJMESA-N

Canonical SMILES

C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

517.15 g/mol

Computed by RDKit

logP

4.53

Computed by ALOGPS

logS

-5.15

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

107.49 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.