N-[5-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methoxy-1-methyl-ethoxy)phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI006606
Name
N-[5-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-methoxy-1-methyl-ethoxy)phenyl]prop-2-enamide
Molecular Formula
C31H29ClN6O4
Molecular Weight
584.1938811 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-methoxy-1-methyl-ethoxy)phenyl]prop-2-enamide
InChI
InChI=1S/C31H29ClN6O4/c1-4-28(39)38-25-13-20(8-10-27(25)42-19(2)16-40-3)23-15-34-30-29(23)31(36-18-35-30)37-21-9-11-26(24(32)14-21)41-17-22-7-5-6-12-33-22/h4-15,18-19H,1,16-17H2,2-3H3,(H,38,39)(H2,34,35,36,37)
InChI Key
FPJGDXKFEYENFB-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)ccc1OC(C)COC
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

584.1938811 g/mol

Computed by RDKit

logP

5.135

Computed by ALOGPS

logS

-6.608

Computed by ALOGPS

Heavy Atom Count

42

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

12

Computed by RDKit

Topological Polar Surface Area

123.28 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: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.