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

CovInDB Inhibitor

CI004381

Name

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

Molecular Formula

C₂₆H₃₀N₈O₃

Molecular Weight

502.24 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H30N8O3/c1-4-24(35)28-18-6-5-7-19(16-18)29-26(36)32-23-10-11-27-25(31-23)30-21-9-8-20(17-22(21)37-3)34-14-12-33(2)13-15-34/h4-11,16-17H,1,12-15H2,2-3H3,(H,28,35)(H3,27,29,30,31,32,36)

InChI Key

BMZQKFIGQSREGD-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

502.24 g/mol

Computed by RDKit

logP

3.02

Computed by ALOGPS

logS

-4.1

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

123.75 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.