N-[5-[[4-(1H-Indol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

CovInDB Inhibitor

CI001443

Name

N-[5-[[4-(1H-Indol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

Molecular Formula

C₂₇H₂₉N₇O₂

Molecular Weight

483.6 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

InChI

InChI=1S/C27H29N7O2/c1-4-26(35)30-22-15-23(25(36-3)16-24(22)34-13-11-33(2)12-14-34)32-27-28-10-9-21(31-27)19-17-29-20-8-6-5-7-18(19)20/h4-10,15-17,29H,1,11-14H2,2-3H3,(H,30,35)(H,28,31,32)

InChI Key

ARSLABFLEJRETK-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

483.6 g/mol

Computed by RDKit

logP

4.09

Computed by ALOGPS

logS

-4.39

Computed by ALOGPS

Heavy Atom Count

36

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.