N-[4-Methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

CovInDB Inhibitor

CI001518

Name

N-[4-Methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

Molecular Formula

C₂₈H₃₁N₇O₂

Molecular Weight

497.6 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C28H31N7O2/c1-5-27(36)30-22-16-23(26(37-4)17-25(22)35-14-12-33(2)13-15-35)32-28-29-11-10-21(31-28)20-18-34(3)24-9-7-6-8-19(20)24/h5-11,16-18H,1,12-15H2,2-4H3,(H,30,36)(H,29,31,32)

InChI Key

XAHPALMHNPFXGR-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

497.6 g/mol

Computed by RDKit

logP

4.34

Computed by ALOGPS

logS

-4.22

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

87.55 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.