N-[3-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI006020
Name
N-[3-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
Molecular Formula
C19H20N6O2
Molecular Weight
364.1647739 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[3-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
InChI
InChI=1S/C19H20N6O2/c1-3-18(26)22-15-6-4-5-14(11-15)17-7-8-20-19(24-17)23-16-12-21-25(13-16)9-10-27-2/h3-8,11-13H,1,9-10H2,2H3,(H,22,26)(H,20,23,24)
InChI Key
HBOFECHJKDFFLD-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(-c2ccnc(Nc3cnn(CCOC)c3)n2)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

364.1647739 g/mol

Computed by RDKit

logP

2.443

Computed by ALOGPS

logS

-4.011

Computed by ALOGPS

Heavy Atom Count

27

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

93.96 Å2

Computed by RDKit



3D Structure



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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ZC1074517

Similarity Score: 0.54

ZC1917602

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.