N-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-9-methyl-purin-2-yl]cyclopentyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI005473
Name
N-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-9-methyl-purin-2-yl]cyclopentyl]prop-2-enamide
Molecular Formula
C19H23FN8O2
Molecular Weight
414.1928002 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-9-methyl-purin-2-yl]cyclopentyl]prop-2-enamide
InChI
InChI=1S/C19H23FN8O2/c1-5-14(29)22-12-7-10(6-11(12)20)16-24-17(15-18(25-16)27(2)9-21-15)23-13-8-28(3)26-19(13)30-4/h5,8-12H,1,6-7H2,2-4H3,(H,22,29)(H,23,24,25)/t10?,11-,12-/m1/s1
InChI Key
YQTDEGYGQASMEP-PQDIPPBSSA-N
Canonical SMILES
C=CC(=O)N[C@@H]1CC(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)C[C@H]1F
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

414.1928002 g/mol

Computed by RDKit

logP

2.064

Computed by ALOGPS

logS

-4.598

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

111.78 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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ZC238776

Similarity Score: 0.73

ZC241108

Similarity Score: 0.67



Similar Natural compounds

No similar natural compounds found for this inhibitor.