N-[2-[5-Methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

CovInDB Inhibitor

CI001948

Name

N-[2-[5-Methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

Molecular Formula

C₂₅H₂₈N₆O₂

Molecular Weight

444.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[2-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

InChI

InChI=1S/C25H28N6O2/c1-4-23(32)28-21-7-5-6-8-22(21)33-24-18(2)17-26-25(29-24)27-19-9-11-20(12-10-19)31-15-13-30(3)14-16-31/h4-12,17H,1,13-16H2,2-3H3,(H,28,32)(H,26,27,29)

InChI Key

FLMYJFDSFOGONQ-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

444.5 g/mol

Computed by RDKit

logP

4.09

Computed by ALOGPS

logS

-4.17

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

82.62 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.