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

CovInDB Inhibitor

CI006707

Name

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

Molecular Formula

C₃₁H₃₃ClFN₇O₃

Molecular Weight

605.2317438 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C31H33ClFN7O3/c1-7-22(42)38-11-12-39(18(6)14-38)30-19-13-34-27(23-20(33)9-8-10-21(23)41)24(32)28(19)40(31(43)37-30)29-25(16(2)3)35-15-36-26(29)17(4)5/h7-10,13,15-18,41H,1,11-12,14H2,2-6H3/t18-/m0/s1

InChI Key

RSXBKYYBYPSLHD-SFHVURJKSA-N

Canonical SMILES

C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3c(Cl)c(-c4c(O)cccc4F)ncc23)[C@@H](C)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

605.2317438 g/mol

Computed by RDKit

logP

4.703

Computed by ALOGPS

logS

-5.966

Computed by ALOGPS

Heavy Atom Count

43

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

6

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.