N-[3-[[5-chloro-2-[2-methoxy-4-(4-morpholino-1-piperidyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

CovInDB Inhibitor

CI004341

Name

N-[3-[[5-chloro-2-[2-methoxy-4-(4-morpholino-1-piperidyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

Molecular Formula

C₃₀H₃₅ClN₈O₄

Molecular Weight

606.25 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[[5-chloro-2-[2-methoxy-4-(4-morpholino-1-piperidyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

InChI

InChI=1S/C30H35ClN8O4/c1-3-27(40)33-20-5-4-6-21(17-20)34-30(41)37-28-24(31)19-32-29(36-28)35-25-8-7-23(18-26(25)42-2)38-11-9-22(10-12-38)39-13-15-43-16-14-39/h3-8,17-19,22H,1,9-16H2,2H3,(H,33,40)(H3,32,34,35,36,37,41)

InChI Key

GOKFAZOSPCHSOH-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(NC(=O)Nc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)ncc2Cl)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

606.25 g/mol

Computed by RDKit

logP

4.28

Computed by ALOGPS

logS

-4.55

Computed by ALOGPS

Heavy Atom Count

43

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

132.98 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.