N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-methyl-carbamoyl]amino]phenyl]prop-2-enamide

CovInDB Inhibitor

CI004319

Name

N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-methyl-carbamoyl]amino]phenyl]prop-2-enamide

Molecular Formula

C₂₇H₃₂N₈O₃

Molecular Weight

516.26 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-methyl-carbamoyl]amino]phenyl]prop-2-enamide

InChI

InChI=1S/C27H32N8O3/c1-5-25(36)29-19-7-6-8-20(17-19)30-27(37)34(3)24-11-12-28-26(32-24)31-22-10-9-21(18-23(22)38-4)35-15-13-33(2)14-16-35/h5-12,17-18H,1,13-16H2,2-4H3,(H,29,36)(H,30,37)(H,28,31,32)

InChI Key

HJQZQXZRLXDTSD-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(NC(=O)N(C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

516.26 g/mol

Computed by RDKit

logP

3.25

Computed by ALOGPS

logS

-4.22

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

3

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

114.96 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.