N-[2-[6-Amino-5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

CovInDB Inhibitor

CI001937

Name

N-[2-[6-Amino-5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

Molecular Formula

C₂₄H₂₆ClN₇O₂

Molecular Weight

480 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

N-[2-[6-amino-5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

InChI

InChI=1S/C24H26ClN7O2/c1-3-20(33)28-18-6-4-5-7-19(18)34-23-21(25)22(26)29-24(30-23)27-16-8-10-17(11-9-16)32-14-12-31(2)13-15-32/h3-11H,1,12-15H2,2H3,(H,28,33)(H3,26,27,29,30)

InChI Key

LXCNVUDAAJHHLA-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc(N)c1Cl

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

480 g/mol

Computed by RDKit

logP

4.23

Computed by ALOGPS

logS

-4.05

Computed by ALOGPS

Heavy Atom Count

34

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

7

Computed by RDKit

Topological Polar Surface Area

108.64 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.