N-[2-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI003383
Name
N-[2-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]prop-2-enamide
Molecular Formula
C30H36N8O3
Molecular Weight
556.29 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[2-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]prop-2-enamide
InChI
InChI=1S/C30H36N8O3/c1-4-27(39)31-12-13-38-28-23(21-37(30(38)40)20-22-8-6-5-7-9-22)19-32-29(34-28)33-25-11-10-24(18-26(25)41-3)36-16-14-35(2)15-17-36/h4-11,18-19H,1,12-17,20-21H2,2-3H3,(H,31,39)(H,32,33,34)
InChI Key
VXCBUMCIOKCXNK-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)NCCN1C(=O)N(Cc2ccccc2)Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc21
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

556.29 g/mol

Computed by RDKit

logP

3.01

Computed by ALOGPS

logS

-4.09

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

106.17 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.