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

CovInDB Inhibitor

CI001821

Name

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

Molecular Formula

C₂₆H₂₇N₇O₂

Molecular Weight

469.5 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H27N7O2/c1-3-23(34)28-18-6-10-21(11-7-18)35-25-22-12-13-27-24(22)30-26(31-25)29-19-4-8-20(9-5-19)33-16-14-32(2)15-17-33/h3-13H,1,14-17H2,2H3,(H,28,34)(H2,27,29,30,31)

InChI Key

LPJIGUIJJBQRTQ-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ccc23)cc1

Cocrystal structures

6YG3

Molecular Weight

469.5 g/mol

Computed by RDKit

logP

4.3

Computed by ALOGPS

logS

-4.23

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

98.41 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.