(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]-4-(isopropylamino)but-2-enamide

CovInDB Inhibitor

CI003590

Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]-4-(isopropylamino)but-2-enamide

Molecular Formula

C₂₅H₂₇ClFN₅O₃

Molecular Weight

499.18 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-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]-4-(isopropylamino)but-2-enamide

InChI

InChI=1S/C25H27ClFN5O3/c1-15(2)28-8-3-4-24(33)32-22-11-18-21(12-23(22)35-17-7-9-34-13-17)29-14-30-25(18)31-16-5-6-20(27)19(26)10-16/h3-6,10-12,14-15,17,28H,7-9,13H2,1-2H3,(H,32,33)(H,29,30,31)/b4-3+/t17-/m0/s1

InChI Key

PNPLCESPECXCFO-IDOMTICXSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

499.18 g/mol

Computed by RDKit

logP

4.11

Computed by ALOGPS

logS

-5.15

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

97.4 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.