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

CovInDB Inhibitor

CI004323

Name

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

Molecular Formula

C₂₈H₃₄N₈O₃

Molecular Weight

530.28 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C28H34N8O3/c1-5-26(37)30-19-7-6-8-20(17-19)31-28(38)34-25-11-14-29-27(33-25)32-23-10-9-22(18-24(23)39-4)36-15-12-21(13-16-36)35(2)3/h5-11,14,17-18,21H,1,12-13,15-16H2,2-4H3,(H,30,37)(H3,29,31,32,33,34,38)

InChI Key

JCCQBCUPVBAGMJ-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

530.28 g/mol

Computed by RDKit

logP

3.55

Computed by ALOGPS

logS

-4.42

Computed by ALOGPS

Heavy Atom Count

39

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

9

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.