N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI004938
Name
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Molecular Formula
C27H28F3N7O3
Molecular Weight
555.2205724 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
InChI
InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-20-8-9-22(23(15-20)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
InChI Key
YBWXACZKNLLYFI-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(OC)c3)ncc2C(F)(F)F)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

555.2205724 g/mol

Computed by RDKit

logP

4.435

Computed by ALOGPS

logS

-6.265

Computed by ALOGPS

Heavy Atom Count

40

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

111.72 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference

bioactivity

Object Object Type Activity Type Relation Value Unit Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.