4-[4-amino-6-[(1-prop-2-enoyl-4-piperidyl)methylamino]pyrimidin-5-yl]-N-phenyl-benzamide

Inhibitor information

CovInDB Inhibitor
CI004785
Name
4-[4-amino-6-[(1-prop-2-enoyl-4-piperidyl)methylamino]pyrimidin-5-yl]-N-phenyl-benzamide
Molecular Formula
C26H28N6O2
Molecular Weight
456.23 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
4-[4-amino-6-[(1-prop-2-enoyl-4-piperidyl)methylamino]pyrimidin-5-yl]-N-phenyl-benzamide
InChI
InChI=1S/C26H28N6O2/c1-2-22(33)32-14-12-18(13-15-32)16-28-25-23(24(27)29-17-30-25)19-8-10-20(11-9-19)26(34)31-21-6-4-3-5-7-21/h2-11,17-18H,1,12-16H2,(H,31,34)(H3,27,28,29,30)
InChI Key
YVCYIVVLAIUXAB-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(C(=O)Nc3ccccc3)cc2)CC1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

456.23 g/mol

Computed by RDKit

logP

3.12

Computed by ALOGPS

logS

-4.36

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

113.24 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


Similar compounds in Virtual Screening library

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ZC2683028

Similarity Score: 0.75

ZC3270128

Similarity Score: 0.55



Similar Natural compounds

No similar natural compounds found for this inhibitor.