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

CovInDB Inhibitor

CI001945

Name

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

Molecular Formula

C₂₇H₃₀N₆O₂

Molecular Weight

470.6 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C27H30N6O2/c1-3-25(34)30-23-6-4-5-7-24(23)35-26-22(19-8-9-19)18-28-27(31-26)29-20-10-12-21(13-11-20)33-16-14-32(2)15-17-33/h3-7,10-13,18-19H,1,8-9,14-17H2,2H3,(H,30,34)(H,28,29,31)

InChI Key

HGPBJZXKENLKKH-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C1CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

470.6 g/mol

Computed by RDKit

logP

4.52

Computed by ALOGPS

logS

-4.12

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

82.62 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.