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

CovInDB Inhibitor

CI004358

Name

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

Molecular Formula

C₂₇H₃₁FN₈O₃

Molecular Weight

534.25 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C27H31FN8O3/c1-3-25(37)30-19-5-4-6-20(17-19)31-27(38)34-24-9-11-29-26(33-24)32-22-8-7-21(18-23(22)39-2)36-15-13-35(12-10-28)14-16-36/h3-9,11,17-18H,1,10,12-16H2,2H3,(H,30,37)(H3,29,31,32,33,34,38)

InChI Key

UKQCMWMFTKFWKH-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCN(CCF)CC4)cc3OC)n2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

534.25 g/mol

Computed by RDKit

logP

3.23

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

10

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.