N-[2-[[5-(6-methoxy-3-pyridyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI004527
Name
N-[2-[[5-(6-methoxy-3-pyridyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Molecular Formula
C30H32N8O2
Molecular Weight
536.26 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[2-[[5-(6-methoxy-3-pyridyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
InChI
InChI=1S/C30H32N8O2/c1-4-27(39)34-25-7-5-6-8-26(25)35-29-24(21-9-14-28(40-3)31-19-21)20-32-30(36-29)33-22-10-12-23(13-11-22)38-17-15-37(2)16-18-38/h4-14,19-20H,1,15-18H2,2-3H3,(H,34,39)(H2,32,33,35,36)
InChI Key
WAEYWKWSXPSJHE-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1ccc(OC)nc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

536.26 g/mol

Computed by RDKit

logP

4.32

Computed by ALOGPS

logS

-4.52

Computed by ALOGPS

Heavy Atom Count

40

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

107.54 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference

selectivity

Target Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

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ZC2728953

Similarity Score: 0.71

ZC2962769

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.