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

CovInDB Inhibitor

CI004320

Name

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

Molecular Formula

C₃₁H₃₉N₉O₃

Molecular Weight

585.32 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C31H39N9O3/c1-4-29(41)33-22-6-5-7-23(20-22)34-31(42)37-28-10-13-32-30(36-28)35-26-9-8-25(21-27(26)43-3)39-14-11-24(12-15-39)40-18-16-38(2)17-19-40/h4-10,13,20-21,24H,1,11-12,14-19H2,2-3H3,(H,33,41)(H3,32,34,35,36,37,42)

InChI Key

HPTVFLBBUVVNJG-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)n2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

585.32 g/mol

Computed by RDKit

logP

3.43

Computed by ALOGPS

logS

-4.22

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

126.99 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.