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

CovInDB Inhibitor

CI003525

Name

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

Molecular Formula

C₂₇H₃₁N₇O₂

Molecular Weight

485.25 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

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

InChI Key

ZROCWKZRGJYPTG-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

485.25 g/mol

Computed by RDKit

logP

3.91

Computed by ALOGPS

logS

-4.44

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

96.34 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.