N-[(3R,4R)-4-fluoro-1-[9-isopropyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]pyrrolidin-3-yl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI003534
Name
N-[(3R,4R)-4-fluoro-1-[9-isopropyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]pyrrolidin-3-yl]prop-2-enamide
Molecular Formula
C19H24FN9O
Molecular Weight
413.21 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[(3R,4R)-4-fluoro-1-[9-isopropyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]pyrrolidin-3-yl]prop-2-enamide
InChI
InChI=1S/C19H24FN9O/c1-5-15(30)24-14-9-28(8-13(14)20)19-25-17(23-12-6-22-27(4)7-12)16-18(26-19)29(10-21-16)11(2)3/h5-7,10-11,13-14H,1,8-9H2,2-4H3,(H,24,30)(H,23,25,26)/t13-,14-/m1/s1
InChI Key
IRMHXRHXLFRZFM-ZIAGYGMSSA-N
Canonical SMILES
C=CC(=O)N[C@@H]1CN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C[C@H]1F
Cocrystal structures
5UG8


Calculated Properties

Molecular Weight

413.21 g/mol

Computed by RDKit

logP

1.99

Computed by ALOGPS

logS

-2.79

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

105.79 Å2

Computed by RDKit



3D Structure

  Show Warhead


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: 0.60



Similar Natural compounds

No similar natural compounds found for this inhibitor.