1-[(3R)-3-[[6-Amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

CovInDB Inhibitor

CI001878

Name

1-[(3R)-3-[[6-Amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

Molecular Formula

C₂₅H₂₅N₅O₃

Molecular Weight

443.5 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

1-[(3R)-3-[[6-amino-5-(4-phenoxybenzoyl)pyrimidin-4-yl]amino]-1-piperidyl]prop-2-en-1-one

InChI

InChI=1S/C25H25N5O3/c1-2-21(31)30-14-6-7-18(15-30)29-25-22(24(26)27-16-28-25)23(32)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H3,26,27,28,29)/t18-/m1/s1

InChI Key

UVBPYXAIIWIQBK-GOSISDBHSA-N

Canonical SMILES

C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)c2ccc(Oc3ccccc3)cc2)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

443.5 g/mol

Computed by RDKit

logP

3.1

Computed by ALOGPS

logS

-4.16

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

110.44 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.