N-[2-[2-[4-(4-Methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide

CovInDB Inhibitor

CI001939

Name

N-[2-[2-[4-(4-Methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide

Molecular Formula

C₂₆H₂₇N₇O

Molecular Weight

453.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide

InChI

InChI=1S/C26H27N7O/c1-3-24(34)29-22-6-4-5-7-23(22)33-13-12-19-18-27-26(30-25(19)33)28-20-8-10-21(11-9-20)32-16-14-31(2)15-17-32/h3-13,18H,1,14-17H2,2H3,(H,29,34)(H,27,28,30)

InChI Key

NKRHFMHDJJWWDW-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccccc1-n1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

453.5 g/mol

Computed by RDKit

logP

4.03

Computed by ALOGPS

logS

-3.99

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

78.32 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.