[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-1-piperidyl]-(cyclobuten-1-yl)methanone

CovInDB Inhibitor

CI004790

Name

[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-1-piperidyl]-(cyclobuten-1-yl)methanone

Molecular Formula

C₂₇H₂₉N₅O₂

Molecular Weight

455.23 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-1-piperidyl]-(cyclobuten-1-yl)methanone

InChI

InChI=1S/C27H29N5O2/c28-25-24(20-9-11-23(12-10-20)34-22-7-2-1-3-8-22)26(31-18-30-25)29-17-19-13-15-32(16-14-19)27(33)21-5-4-6-21/h1-3,5,7-12,18-19H,4,6,13-17H2,(H3,28,29,30,31)

InChI Key

SKYYKCUFKTXHJB-UHFFFAOYSA-N

Canonical SMILES

Nc1ncnc(NCC2CCN(C(=O)C3=CCC3)CC2)c1-c1ccc(Oc2ccccc2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

455.23 g/mol

Computed by RDKit

logP

3.74

Computed by ALOGPS

logS

-4.51

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

5

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.