(E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexoxy]phenyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI007030

Name

(E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexoxy]phenyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C30H33ClN6O2

Molecular Weight

544.235352 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexoxy]phenyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C30H33ClN6O2/c1-37(2)16-6-11-28(38)34-20-12-14-22(15-13-20)39-23-8-5-7-21(17-23)35-30-33-19-26(31)29(36-30)25-18-32-27-10-4-3-9-24(25)27/h3-4,6,9-15,18-19,21,23,32H,5,7-8,16-17H2,1-2H3,(H,34,38)(H,33,35,36)/b11-6+/t21-,23-/m1/s1

InChI Key

DMUSMYYDKCXFKR-MRJIRHQNSA-N

Canonical SMILES

CN(C)C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

544.235352 g/mol

Computed by RDKit

logP

5.81

Computed by ALOGPS

logS

-5.47

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

95.17 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.