6-chloro-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[2,3-d]pyrimidin-2-one

CovInDB Inhibitor

CI004744

Name

6-chloro-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[2,3-d]pyrimidin-2-one

Molecular Formula

C₃₀H₃₀ClFN₆O₃

Molecular Weight

576.21 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

6-chloro-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[2,3-d]pyrimidin-2-one

InChI

InChI=1S/C30H30ClFN6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-20(31)26(24-21(32)8-7-9-22(24)39)34-29(19)38(30(41)35-28)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

JVXJUDUIXXOJMK-SFHVURJKSA-N

Canonical SMILES

C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

576.21 g/mol

Computed by RDKit

logP

3.52

Computed by ALOGPS

logS

-4.23

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 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.