N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-phenyl]prop-2-enamide

CovInDB Inhibitor

CI003519

Name

N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-phenyl]prop-2-enamide

Molecular Formula

C₂₉H₃₂N₈O₂

Molecular Weight

524.26 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-phenyl]prop-2-enamide

InChI

InChI=1S/C29H32N8O2/c1-7-27(38)32-22-14-23(26(39-6)15-25(22)36(4)13-12-35(2)3)33-29-31-17-19(16-30)28(34-29)21-18-37(5)24-11-9-8-10-20(21)24/h7-11,14-15,17-18H,1,12-13H2,2-6H3,(H,32,38)(H,31,33,34)

InChI Key

ZYZAJOCFJDOSLF-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

524.26 g/mol

Computed by RDKit

logP

4.34

Computed by ALOGPS

logS

-3.91

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

111.34 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.