N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

CovInDB Inhibitor

CI002978

Name

N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

Molecular Formula

C₂₅H₂₈ClN₇O₂

Molecular Weight

493.2 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

InChI

InChI=1S/C25H28ClN7O2/c1-4-23(34)28-17-6-5-7-18(14-17)29-24-20(26)16-27-25(31-24)30-21-9-8-19(15-22(21)35-3)33-12-10-32(2)11-13-33/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,34)(H2,27,29,30,31)

InChI Key

ACYSGNKOTCFOSQ-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

493.2 g/mol

Computed by RDKit

logP

4.53

Computed by ALOGPS

logS

-4.43

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

94.65 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.