N-[5-Acetamido-2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

CovInDB Inhibitor

CI001943

Name

N-[5-Acetamido-2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

Molecular Formula

C₂₆H₂₈ClN₇O₃

Molecular Weight

522 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[5-acetamido-2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-phenyl]prop-2-enamide

InChI

InChI=1S/C26H28ClN7O3/c1-4-24(36)31-22-15-19(29-17(2)35)7-10-23(22)37-25-21(27)16-28-26(32-25)30-18-5-8-20(9-6-18)34-13-11-33(3)12-14-34/h4-10,15-16H,1,11-14H2,2-3H3,(H,29,35)(H,31,36)(H,28,30,32)

InChI Key

JVAZQIMLEVDTDE-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc(NC(C)=O)ccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

522 g/mol

Computed by RDKit

logP

4.1

Computed by ALOGPS

logS

-4.43

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

3

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

111.72 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.