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

CovInDB Inhibitor

CI004347

Name

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

Molecular Formula

C₂₅H₂₈N₈O₂

Molecular Weight

472.23 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C25H28N8O2/c1-3-23(34)27-19-5-4-6-20(17-19)29-25(35)31-22-11-12-26-24(30-22)28-18-7-9-21(10-8-18)33-15-13-32(2)14-16-33/h3-12,17H,1,13-16H2,2H3,(H,27,34)(H3,26,28,29,30,31,35)

InChI Key

PCPQPMXPSNGQKS-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

472.23 g/mol

Computed by RDKit

logP

2.94

Computed by ALOGPS

logS

-4.15

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

114.52 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.