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

CovInDB Inhibitor

CI003711

Name

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

Molecular Formula

C₂₆H₂₄ClFN₆O₂

Molecular Weight

506.16 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H24ClFN6O2/c1-34(2)10-4-7-25(35)33-24-13-20-22(14-29-24)30-16-31-26(20)32-19-8-9-23(21(27)12-19)36-15-17-5-3-6-18(28)11-17/h3-9,11-14,16H,10,15H2,1-2H3,(H,29,33,35)(H,30,31,32)/b7-4+

InChI Key

AUMBQDJVOLYTCC-QPJJXVBHSA-N

Canonical SMILES

CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cn1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

506.16 g/mol

Computed by RDKit

logP

4.68

Computed by ALOGPS

logS

-4.97

Computed by ALOGPS

Heavy Atom Count

36

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

9

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.