2-[[5-chloro-2-[4-[1-[3-(prop-2-enoylamino)propanoyl]-4-piperidyl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide

CovInDB Inhibitor

CI007321

Name

2-[[5-chloro-2-[4-[1-[3-(prop-2-enoylamino)propanoyl]-4-piperidyl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide

Molecular Formula

C29H32ClN7O3

Molecular Weight

561.2255156 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

2-[[5-chloro-2-[4-[1-[3-(prop-2-enoylamino)propanoyl]-4-piperidyl]anilino]pyrimidin-4-yl]amino]-N-methyl-benzamide

InChI

InChI=1S/C29H32ClN7O3/c1-3-25(38)32-15-12-26(39)37-16-13-20(14-17-37)19-8-10-21(11-9-19)34-29-33-18-23(30)27(36-29)35-24-7-5-4-6-22(24)28(40)31-2/h3-11,18,20H,1,12-17H2,2H3,(H,31,40)(H,32,38)(H2,33,34,35,36)

InChI Key

KFHAOOAAWUCMEO-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)NCCC(=O)N1CCC(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

561.2255156 g/mol

Computed by RDKit

logP

4.13

Computed by ALOGPS

logS

-4.94

Computed by ALOGPS

Heavy Atom Count

40

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

128.35 Ų

Computed by RDKit

No similar compounds in the virtual screening library found for this inhibitor.

No similar natural compounds found for this inhibitor.