2-[4-(4-methylpiperazin-1-yl)anilino]-N-(4-phenoxyphenyl)-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

CovInDB Inhibitor

CI004541

Name

2-[4-(4-methylpiperazin-1-yl)anilino]-N-(4-phenoxyphenyl)-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

Molecular Formula

C₃₇H₃₆N₈O₃

Molecular Weight

640.29 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

2-[4-(4-methylpiperazin-1-yl)anilino]-N-(4-phenoxyphenyl)-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

InChI

InChI=1S/C37H36N8O3/c1-3-34(46)41-32-11-7-8-12-33(32)42-35-31(36(47)39-26-15-19-30(20-16-26)48-29-9-5-4-6-10-29)25-38-37(43-35)40-27-13-17-28(18-14-27)45-23-21-44(2)22-24-45/h3-20,25H,1,21-24H2,2H3,(H,39,47)(H,41,46)(H2,38,40,42,43)

InChI Key

DMSXISBOLPKEFO-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1ccc(Oc2ccccc2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

640.29 g/mol

Computed by RDKit

logP

5.32

Computed by ALOGPS

logS

-5.01

Computed by ALOGPS

Heavy Atom Count

48

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

123.75 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.