(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-yl-but-2-enamide

Inhibitor information

CovInDB Inhibitor
CI003654
Name
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-yl-but-2-enamide
Molecular Formula
C28H26ClFN6O2
Molecular Weight
532.18 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-pyrrolidin-1-yl-but-2-enamide
InChI
InChI=1S/C28H26ClFN6O2/c29-23-14-21(8-9-25(23)38-17-19-5-3-6-20(30)13-19)34-28-22-15-26(31-16-24(22)32-18-33-28)35-27(37)7-4-12-36-10-1-2-11-36/h3-9,13-16,18H,1-2,10-12,17H2,(H,31,35,37)(H,32,33,34)/b7-4+
InChI Key
PWLHYVUELGJGPD-QPJJXVBHSA-N
Canonical SMILES
O=C(/C=C/CN1CCCC1)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cn1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

532.18 g/mol

Computed by RDKit

logP

5.09

Computed by ALOGPS

logS

-5.09

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

92.27 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


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Similar Natural compounds

No similar natural compounds found for this inhibitor.