N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

CovInDB Inhibitor

CI004529

Name

N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

Molecular Formula

C₃₆H₃₅N₇O₂

Molecular Weight

597.29 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

N-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

InChI

InChI=1S/C36H35N7O2/c1-3-34(44)39-32-11-7-8-12-33(32)40-35-31(26-13-19-30(20-14-26)45-29-9-5-4-6-10-29)25-37-36(41-35)38-27-15-17-28(18-16-27)43-23-21-42(2)22-24-43/h3-20,25H,1,21-24H2,2H3,(H,39,44)(H2,37,38,40,41)

InChI Key

DRVQAPPKJMZKCF-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1-c1ccc(Oc2ccccc2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

597.29 g/mol

Computed by RDKit

logP

6.15

Computed by ALOGPS

logS

-5.05

Computed by ALOGPS

Heavy Atom Count

45

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

94.65 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.