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

CovInDB Inhibitor

CI004374

Name

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

Molecular Formula

C₃₀H₃₈N₈O₃

Molecular Weight

558.31 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C30H38N8O3/c1-5-28(39)32-21-9-8-10-22(19-21)33-30(40)36-27-13-16-31-29(35-27)34-25-12-11-24(20-26(25)41-4)38-17-14-23(15-18-38)37(6-2)7-3/h5,8-13,16,19-20,23H,1,6-7,14-15,17-18H2,2-4H3,(H,32,39)(H3,31,33,34,35,36,40)

InChI Key

MMIVMSNIAOAVSX-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

558.31 g/mol

Computed by RDKit

logP

4.27

Computed by ALOGPS

logS

-4.6

Computed by ALOGPS

Heavy Atom Count

41

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

11

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.