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

Inhibitor information

CovInDB Inhibitor
CI003121
Name
N-[3-[7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
Molecular Formula
C27H29FN8O2
Molecular Weight
516.24 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[3-[7-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
InChI
InChI=1S/C27H29FN8O2/c1-4-24(37)30-19-6-5-7-21(14-19)36-25-18(17-34(3)27(36)38)16-29-26(32-25)31-23-9-8-20(15-22(23)28)35-12-10-33(2)11-13-35/h4-9,14-16H,1,10-13,17H2,2-3H3,(H,30,37)(H,29,31,32)
InChI Key
NTELLZOPFKQQHJ-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4F)nc32)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

516.24 g/mol

Computed by RDKit

logP

3.08

Computed by ALOGPS

logS

-3.83

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

6

Computed by RDKit

Topological Polar Surface Area

96.94 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

ZC2750798

Similarity Score: 0.51

ZC2963010

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.