6-chloro-7-(2-fluoro-6-hydroxy-phenyl)-1-(4-isopropyl-6-methyl-pyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

CovInDB Inhibitor

CI004746

Name

6-chloro-7-(2-fluoro-6-hydroxy-phenyl)-1-(4-isopropyl-6-methyl-pyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

Molecular Formula

C₂₉H₂₉ClFN₇O₃

Molecular Weight

577.2 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

6-chloro-7-(2-fluoro-6-hydroxy-phenyl)-1-(4-isopropyl-6-methyl-pyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

InChI

InChI=1S/C29H29ClFN7O3/c1-6-22(40)36-10-11-37(16(4)13-36)27-18-12-19(30)25(23-20(31)8-7-9-21(23)39)34-28(18)38(29(41)35-27)26-17(5)32-14-33-24(26)15(2)3/h6-9,12,14-16,39H,1,10-11,13H2,2-5H3/t16-/m0/s1

InChI Key

AGJYBGQPBQHDNP-INIZCTEOSA-N

Canonical SMILES

C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ncnc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

577.2 g/mol

Computed by RDKit

logP

3.09

Computed by ALOGPS

logS

-4.2

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

117.34 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.