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

Inhibitor information

CovInDB Inhibitor
CI004262
Name
N-[(3R,4R)-1-[9-tert-butyl-6-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]purin-2-yl]-4-fluoro-pyrrolidin-3-yl]prop-2-enamide
Molecular Formula
C21H28FN9O2
Molecular Weight
457.23 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[(3R,4R)-1-[9-tert-butyl-6-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]purin-2-yl]-4-fluoro-pyrrolidin-3-yl]prop-2-enamide
InChI
InChI=1S/C21H28FN9O2/c1-7-15(32)24-13-10-30(8-12(13)22)20-26-17(25-14-9-29(5)28-19(14)33-6)16-18(27-20)31(11-23-16)21(2,3)4/h7,9,11-13H,1,8,10H2,2-6H3,(H,24,32)(H,25,26,27)/t12-,13-/m1/s1
InChI Key
CPHKKAZXAJOGRP-CHWSQXEVSA-N
Canonical SMILES
C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C(C)(C)C)c3n2)C[C@H]1F
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

457.23 g/mol

Computed by RDKit

logP

2.88

Computed by ALOGPS

logS

-2.99

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

115.02 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

  Download

ZC238776

Similarity Score: 0.83

ZC241108

Similarity Score: 0.63



Similar Natural compounds

No similar natural compounds found for this inhibitor.