N-[5-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI006607
Name
N-[5-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide
Molecular Formula
C29H25ClN6O4
Molecular Weight
556.162581 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[5-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide
InChI
InChI=1S/C29H25ClN6O4/c1-2-26(38)36-23-13-18(6-8-25(23)39-12-11-37)21-15-32-28-27(21)29(34-17-33-28)35-19-7-9-24(22(30)14-19)40-16-20-5-3-4-10-31-20/h2-10,13-15,17,37H,1,11-12,16H2,(H,36,38)(H2,32,33,34,35)
InChI Key
RCOWTORYMLCNEG-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)ccc1OCCO
Cocrystal structures
6TFV


Calculated Properties

Molecular Weight

556.162581 g/mol

Computed by RDKit

logP

4.27

Computed by ALOGPS

logS

-6.132

Computed by ALOGPS

Heavy Atom Count

40

Computed by RDKit

Ring Count

5

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

134.28 Å2

Computed by RDKit



3D Structure



targets

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


Similar compounds in Virtual Screening library

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ZC2994306

Similarity Score: 0.57



Similar Natural compounds

No similar natural compounds found for this inhibitor.