N-(2-chloro-6-methyl-phenyl)-2-(2-methoxy-4-morpholino-anilino)-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

Inhibitor information

CovInDB Inhibitor
CI004546
Name
N-(2-chloro-6-methyl-phenyl)-2-(2-methoxy-4-morpholino-anilino)-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
Molecular Formula
C32H32ClN7O4
Molecular Weight
613.22 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-(2-chloro-6-methyl-phenyl)-2-(2-methoxy-4-morpholino-anilino)-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
InChI
InChI=1S/C32H32ClN7O4/c1-4-28(41)35-24-10-5-6-11-25(24)36-30-22(31(42)38-29-20(2)8-7-9-23(29)33)19-34-32(39-30)37-26-13-12-21(18-27(26)43-3)40-14-16-44-17-15-40/h4-13,18-19H,1,14-17H2,2-3H3,(H,35,41)(H,38,42)(H2,34,36,37,39)
InChI Key
VLLNVMTTZURSSO-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(=O)Nc1c(C)cccc1Cl
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

613.22 g/mol

Computed by RDKit

logP

4.9

Computed by ALOGPS

logS

-5

Computed by ALOGPS

Heavy Atom Count

44

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

129.74 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

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


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Similar Natural compounds

No similar natural compounds found for this inhibitor.