N-[3-[7-[2-methoxy-4-(4-methyl-1,4-diazepan-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI003134
Name
N-[3-[7-[2-methoxy-4-(4-methyl-1,4-diazepan-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
Molecular Formula
C29H34N8O3
Molecular Weight
542.28 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[3-[7-[2-methoxy-4-(4-methyl-1,4-diazepan-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
InChI
InChI=1S/C29H34N8O3/c1-5-26(38)31-21-8-6-9-23(16-21)37-27-20(19-35(3)29(37)39)18-30-28(33-27)32-24-11-10-22(17-25(24)40-4)36-13-7-12-34(2)14-15-36/h5-6,8-11,16-18H,1,7,12-15,19H2,2-4H3,(H,31,38)(H,30,32,33)
InChI Key
VQXJJEGSNGGQJK-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCCN(C)CC5)cc4OC)nc32)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

542.28 g/mol

Computed by RDKit

logP

3.46

Computed by ALOGPS

logS

-4.15

Computed by ALOGPS

Heavy Atom Count

40

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

7

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.