1-[4-[[[6-amino-5-[4-(4-methylphenoxy)phenyl]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one

CovInDB Inhibitor

CI004782

Name

1-[4-[[[6-amino-5-[4-(4-methylphenoxy)phenyl]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one

Molecular Formula

C₂₆H₂₉N₅O₂

Molecular Weight

443.23 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

1-[4-[[[6-amino-5-[4-(4-methylphenoxy)phenyl]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one

InChI

InChI=1S/C26H29N5O2/c1-3-23(32)31-14-12-19(13-15-31)16-28-26-24(25(27)29-17-30-26)20-6-10-22(11-7-20)33-21-8-4-18(2)5-9-21/h3-11,17,19H,1,12-16H2,2H3,(H3,27,28,29,30)

InChI Key

RCNYBFLDADACRG-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccc(C)cc3)cc2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

443.23 g/mol

Computed by RDKit

logP

4.24

Computed by ALOGPS

logS

-4.68

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

93.37 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.