N-[4-[[6-(prop-2-enoylamino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide

CovInDB Inhibitor

CI003547

Name

N-[4-[[6-(prop-2-enoylamino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide

Molecular Formula

C₂₅H₂₂F₃N₅O₄

Molecular Weight

513.16 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[4-[[6-(prop-2-enoylamino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide

InChI

InChI=1S/C25H22F3N5O4/c1-3-22(34)32-18-6-5-14(9-17(18)25(26,27)28)31-24-16-10-20(33-23(35)4-2)21(11-19(16)29-13-30-24)37-15-7-8-36-12-15/h3-6,9-11,13,15H,1-2,7-8,12H2,(H,32,34)(H,33,35)(H,29,30,31)/t15-/m0/s1

InChI Key

OJGVHCIEMQGXOP-HNNXBMFYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

513.16 g/mol

Computed by RDKit

logP

3.91

Computed by ALOGPS

logS

-5.02

Computed by ALOGPS

Heavy Atom Count

37

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

8

Computed by RDKit

Topological Polar Surface Area

114.47 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.