N-[3-[2-[3-Amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

CovInDB Inhibitor

CI001892

Name

N-[3-[2-[3-Amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

Molecular Formula

C₂₈H₂₈N₁₀O

Molecular Weight

520.6 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[2-[3-amino-6-[1-(1-methyl-4-piperidyl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide

InChI

InChI=1S/C28H28N10O/c1-3-25(39)33-19-5-4-6-21(13-19)38-24-7-10-30-15-23(24)35-28(38)26-27(29)31-16-22(34-26)18-14-32-37(17-18)20-8-11-36(2)12-9-20/h3-7,10,13-17,20H,1,8-9,11-12H2,2H3,(H2,29,31)(H,33,39)

InChI Key

PQXSTBFGBGZRFG-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3cnccc32)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

520.6 g/mol

Computed by RDKit

logP

2.5

Computed by ALOGPS

logS

-3.75

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

132.67 Ų

Computed by RDKit

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

No similar natural compounds found for this inhibitor.