N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide

CovInDB Inhibitor

CI004522

Name

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide

Molecular Formula

C₃₀H₃₃ClN₈O₂

Molecular Weight

572.24 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide

InChI

InChI=1S/C30H33ClN8O2/c1-39(2)14-6-11-27(40)35-21-12-13-26(32-16-21)29(41)36-19-7-5-8-20(15-19)37-30-34-18-24(31)28(38-30)23-17-33-25-10-4-3-9-22(23)25/h3-4,6,9-13,16-20,33H,5,7-8,14-15H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b11-6-

InChI Key

WFWFIAFTMSUDNO-WDZFZDKYSA-N

Canonical SMILES

CN(C)C/C=C\C(=O)Nc1ccc(C(=O)NC2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

572.24 g/mol

Computed by RDKit

logP

4.58

Computed by ALOGPS

logS

-5.14

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

127.93 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.