2-chloro-N-[3-[6-(cyclopentylamino)pyrimidin-4-yl]oxyphenyl]acetamide

Inhibitor information

CovInDB Inhibitor
CI008392
Name
2-chloro-N-[3-[6-(cyclopentylamino)pyrimidin-4-yl]oxyphenyl]acetamide
Molecular Formula
C17H19ClN4O2
Molecular Weight
346.1196535 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
2-chloro-N-[3-[6-(cyclopentylamino)pyrimidin-4-yl]oxyphenyl]acetamide
InChI
InChI=1S/C17H19ClN4O2/c18-10-16(23)22-13-6-3-7-14(8-13)24-17-9-15(19-11-20-17)21-12-4-1-2-5-12/h3,6-9,11-12H,1-2,4-5,10H2,(H,22,23)(H,19,20,21)
InChI Key
VUAYTKGCHRGIEL-UHFFFAOYSA-N
Canonical SMILES
O=C(CCl)Nc1cccc(Oc2cc(NC3CCCC3)ncn2)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

346.1196535 g/mol

Computed by RDKit

logP

3.66

Computed by ALOGPS

logS

-4.28

Computed by ALOGPS

Heavy Atom Count

24

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

76.14 Å2

Computed by RDKit



3D Structure



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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Similar Natural compounds

No similar natural compounds found for this inhibitor.