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

CovInDB Inhibitor

CI004334

Name

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

Molecular Formula

C₃₀H₃₆N₈O₄

Molecular Weight

572.29 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C30H36N8O4/c1-3-28(39)32-21-5-4-6-22(19-21)33-30(40)36-27-9-12-31-29(35-27)34-25-8-7-24(20-26(25)41-2)37-13-10-23(11-14-37)38-15-17-42-18-16-38/h3-9,12,19-20,23H,1,10-11,13-18H2,2H3,(H,32,39)(H3,31,33,34,35,36,40)

InChI Key

AWGYTZLSGFMHPT-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)n2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

572.29 g/mol

Computed by RDKit

logP

3.65

Computed by ALOGPS

logS

-4.34

Computed by ALOGPS

Heavy Atom Count

42

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.