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

CovInDB Inhibitor

CI004747

Name

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

Molecular Formula

C₃₁H₃₁F₂N₅O₃

Molecular Weight

559.24 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C31H31F2N5O3/c1-6-25(40)36-13-14-37(19(5)16-36)29-21-15-23(33)27(26-22(32)11-8-12-24(26)39)34-30(21)38(31(41)35-29)28-18(4)9-7-10-20(28)17(2)3/h6-12,15,17,19,39H,1,13-14,16H2,2-5H3/t19-/m0/s1

InChI Key

KWVIBUPMTFWCEX-IBGZPJMESA-N

Canonical SMILES

C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

559.24 g/mol

Computed by RDKit

logP

3.95

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

7

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

91.56 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.