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

CovInDB Inhibitor

CI004248

Name

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

Molecular Formula

C₂₈H₃₃N₇O₂

Molecular Weight

499.27 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C28H33N7O2/c1-7-27(36)31-21-16-22(25(37-6)17-24(21)34(4)15-14-33(2)3)30-26-12-13-29-28(32-26)20-18-35(5)23-11-9-8-10-19(20)23/h7-13,16-18H,1,14-15H2,2-6H3,(H,31,36)(H,29,30,32)

InChI Key

BVNDWJSTWPXVCD-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc(Nc2ccnc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

499.27 g/mol

Computed by RDKit

logP

4.46

Computed by ALOGPS

logS

-4.34

Computed by ALOGPS

Heavy Atom Count

37

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.