8-fluoro-7-(2-fluoro-6-hydroxy-phenyl)-1-(2-isopropyl-4-methyl-3-pyridyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one

Inhibitor information

CovInDB Inhibitor
CI006705
Name
8-fluoro-7-(2-fluoro-6-hydroxy-phenyl)-1-(2-isopropyl-4-methyl-3-pyridyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
Molecular Formula
C30H30F2N6O3
Molecular Weight
560.2347453 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
8-fluoro-7-(2-fluoro-6-hydroxy-phenyl)-1-(2-isopropyl-4-methyl-3-pyridyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
InChI
InChI=1S/C30H30F2N6O3/c1-6-22(40)36-12-13-37(18(5)15-36)29-19-14-34-26(23-20(31)8-7-9-21(23)39)24(32)28(19)38(30(41)35-29)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1
InChI Key
BMYLNWKIHCJFRN-SFHVURJKSA-N
Canonical SMILES
C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c(F)c(-c4c(O)cccc4F)ncc23)[C@@H](C)C1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

560.2347453 g/mol

Computed by RDKit

logP

4.488

Computed by ALOGPS

logS

-5.612

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

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

104.45 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference

bioactivity

Object Object Type Activity Type Relation Value Unit Assay Reference


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Similar Natural compounds

No similar natural compounds found for this inhibitor.