[2-[[5-Chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl] prop-2-enoate

CovInDB Inhibitor

CI001947

Name

[2-[[5-Chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl] prop-2-enoate

Molecular Formula

C₂₅H₂₇ClN₆O₃

Molecular Weight

495 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C25H27ClN6O3/c1-4-23(33)35-21-8-6-5-7-19(21)28-24-18(26)16-27-25(30-24)29-20-10-9-17(15-22(20)34-3)32-13-11-31(2)12-14-32/h4-10,15-16H,1,11-14H2,2-3H3,(H2,27,28,29,30)

InChI Key

LIFYGXMZGUSLFZ-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Oc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

495 g/mol

Computed by RDKit

logP

5.12

Computed by ALOGPS

logS

-4.2

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

91.85 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.