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

Inhibitor information

CovInDB Inhibitor
CI006578
Name
N-[3-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
Molecular Formula
C27H21ClN6O2
Molecular Weight
496.1414516 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[3-[4-[3-chloro-4-(2-pyridylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
InChI
InChI=1S/C27H21ClN6O2/c1-2-24(35)33-18-8-5-6-17(12-18)21-14-30-26-25(21)27(32-16-31-26)34-19-9-10-23(22(28)13-19)36-15-20-7-3-4-11-29-20/h2-14,16H,1,15H2,(H,33,35)(H2,30,31,32,34)
InChI Key
GOAJIFLFYKGQGD-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

496.1414516 g/mol

Computed by RDKit

logP

4.909

Computed by ALOGPS

logS

-6.222

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

104.82 Å2

Computed by RDKit



3D Structure



targets

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

ADMET

Activity Type Relation Value Unit Assay Reference


reactivity

Activity Type Relation Value Unit Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.