1-[(3R,4R)-3-[[2-[(1-But-3-ynylpyrazol-4-yl)amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one

Inhibitor information

CovInDB Inhibitor
CI001848
Name
1-[(3R,4R)-3-[[2-[(1-But-3-ynylpyrazol-4-yl)amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one
Molecular Formula
C22H24ClN7O3
Molecular Weight
469.9 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
1-[(3R,4R)-3-[[2-[(1-but-3-ynylpyrazol-4-yl)amino]-5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxy-pyrrolidin-1-yl]prop-2-en-1-one
InChI
InChI=1S/C22H24ClN7O3/c1-4-6-7-30-11-15(8-25-30)26-22-27-20-19(16(23)9-24-20)21(28-22)33-13-14-10-29(18(31)5-2)12-17(14)32-3/h1,5,8-9,11,14,17H,2,6-7,10,12-13H2,3H3,(H2,24,26,27,28)/t14-,17+/m1/s1
InChI Key
ODNHDWIIIOWNKM-PBHICJAKSA-N
Canonical SMILES
C#CCCn1cc(Nc2nc(OC[C@H]3CN(C(=O)C=C)C[C@@H]3OC)c3c(Cl)c[nH]c3n2)cn1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

469.9 g/mol

Computed by RDKit

logP

3.16

Computed by ALOGPS

logS

-4.12

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

110.19 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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ZC1273542

Similarity Score: 0.81

ZC1274601

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Similar Natural compounds

No similar natural compounds found for this inhibitor.