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

CovInDB Inhibitor

CI001931

Name

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

Molecular Formula

C₂₄H₂₅ClN₆O₂

Molecular Weight

464.9 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C24H25ClN6O2/c1-3-22(32)33-21-7-5-4-6-20(21)28-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H2,26,27,28,29)

InChI Key

YEUSGXFRXSLYPA-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Oc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl

Cocrystal structures

5JH6

Molecular Weight

464.9 g/mol

Computed by RDKit

logP

5.09

Computed by ALOGPS

logS

-4.25

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

82.62 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.