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

CovInDB Inhibitor

CI003701

Name

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

Molecular Formula

C₁₉H₁₈ClFN₆O

Molecular Weight

400.12 g/mol

Structure

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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-(dimethylamino)but-2-enamide

InChI

InChI=1S/C19H18ClFN6O/c1-27(2)7-3-4-18(28)26-17-9-13-16(10-22-17)23-11-24-19(13)25-12-5-6-15(21)14(20)8-12/h3-6,8-11H,7H2,1-2H3,(H,22,26,28)(H,23,24,25)/b4-3+

InChI Key

GCUYIMVZVRRUPD-ONEGZZNKSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

400.12 g/mol

Computed by RDKit

logP

3.19

Computed by ALOGPS

logS

-4.32

Computed by ALOGPS

Heavy Atom Count

28

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

83.04 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.