(E)-N-[4-(3-chloro-4-fluoro-anilino)pyrido[3,4-d]pyrimidin-6-yl]-4-morpholino-but-2-enamide

CovInDB Inhibitor

CI003693

Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)pyrido[3,4-d]pyrimidin-6-yl]-4-morpholino-but-2-enamide

Molecular Formula

C₂₁H₂₀ClFN₆O₂

Molecular Weight

442.13 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)pyrido[3,4-d]pyrimidin-6-yl]-4-morpholino-but-2-enamide

InChI

InChI=1S/C21H20ClFN6O2/c22-16-10-14(3-4-17(16)23)27-21-15-11-19(24-12-18(15)25-13-26-21)28-20(30)2-1-5-29-6-8-31-9-7-29/h1-4,10-13H,5-9H2,(H,24,28,30)(H,25,26,27)/b2-1+

InChI Key

JFBQFAKGLQJGIL-OWOJBTEDSA-N

Canonical SMILES

O=C(/C=C/CN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

442.13 g/mol

Computed by RDKit

logP

3.04

Computed by ALOGPS

logS

-4.18

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

92.27 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.