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

CovInDB Inhibitor

CI003524

Name

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

Molecular Formula

C₂₇H₃₁N₇O₂

Molecular Weight

485.25 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C27H31N7O2/c1-6-26(35)30-22-15-23(25(36-5)16-24(22)34(4)14-13-33(2)3)32-27-28-12-11-21(31-27)19-17-29-20-10-8-7-9-18(19)20/h6-12,15-17,29H,1,13-14H2,2-5H3,(H,30,35)(H,28,31,32)

InChI Key

IQNVEOMHJHBNHC-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

485.25 g/mol

Computed by RDKit

logP

4.33

Computed by ALOGPS

logS

-4.54

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

98.41 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.