1-[4-[[[6-amino-5-[4-(3-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one

CovInDB Inhibitor

CI004783

Name

1-[4-[[[6-amino-5-[4-(3-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one

Molecular Formula

C₂₅H₂₆FN₅O₂

Molecular Weight

447.21 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

1-[4-[[[6-amino-5-[4-(3-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one

InChI

InChI=1S/C25H26FN5O2/c1-2-22(32)31-12-10-17(11-13-31)15-28-25-23(24(27)29-16-30-25)18-6-8-20(9-7-18)33-21-5-3-4-19(26)14-21/h2-9,14,16-17H,1,10-13,15H2,(H3,27,28,29,30)

InChI Key

NYHDIVHJQYENSX-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3cccc(F)c3)cc2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

447.21 g/mol

Computed by RDKit

logP

4.23

Computed by ALOGPS

logS

-4.52

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

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No similar natural compounds found for this inhibitor.