N-[2-[5-Chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

CovInDB Inhibitor

CI001934

Name

N-[2-[5-Chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

Molecular Formula

C₁₇H₁₅ClN₆O₂

Molecular Weight

370.8 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

InChI

InChI=1S/C17H15ClN6O2/c1-3-15(25)22-13-6-4-5-7-14(13)26-16-12(18)9-19-17(23-16)21-11-8-20-24(2)10-11/h3-10H,1H2,2H3,(H,22,25)(H,19,21,23)

InChI Key

QXQGHCJUTRTRLJ-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(C)c2)ncc1Cl

Cocrystal structures

5JK3

Molecular Weight

370.8 g/mol

Computed by RDKit

logP

3.06

Computed by ALOGPS

logS

-3.68

Computed by ALOGPS

Heavy Atom Count

26

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

6

Computed by RDKit

Topological Polar Surface Area

93.96 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.