N-[2-[2-(dimethylamino)ethyl-methyl-amino]-5-(1H-indazol-3-ylamino)-4-methoxy-phenyl]prop-2-enamide

CovInDB Inhibitor

CI003872

Name

N-[2-[2-(dimethylamino)ethyl-methyl-amino]-5-(1H-indazol-3-ylamino)-4-methoxy-phenyl]prop-2-enamide

Molecular Formula

C₂₂H₂₈N₆O₂

Molecular Weight

408.23 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[2-[2-(dimethylamino)ethyl-methyl-amino]-5-(1H-indazol-3-ylamino)-4-methoxy-phenyl]prop-2-enamide

InChI

InChI=1S/C22H28N6O2/c1-6-21(29)23-17-13-18(24-22-15-9-7-8-10-16(15)25-26-22)20(30-5)14-19(17)28(4)12-11-27(2)3/h6-10,13-14H,1,11-12H2,2-5H3,(H,23,29)(H2,24,25,26)

InChI Key

FHJIFWIXZSYZDF-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc(Nc2n[nH]c3ccccc23)c(OC)cc1N(C)CCN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

408.23 g/mol

Computed by RDKit

logP

3.34

Computed by ALOGPS

logS

-4.06

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

85.52 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.