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

CovInDB Inhibitor

CI003522

Name

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

Molecular Formula

C₂₉H₃₅N₇O₂

Molecular Weight

513.29 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C29H35N7O2/c1-8-27(37)31-22-15-23(26(38-7)16-25(22)35(5)14-13-34(3)4)32-29-30-17-19(2)28(33-29)21-18-36(6)24-12-10-9-11-20(21)24/h8-12,15-18H,1,13-14H2,2-7H3,(H,31,37)(H,30,32,33)

InChI Key

FCHHBDZWKNCHCB-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

513.29 g/mol

Computed by RDKit

logP

4.61

Computed by ALOGPS

logS

-4.45

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

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.