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

CovInDB Inhibitor

CI004520

Name

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

Molecular Formula

C₃₁H₃₅ClN₈O₂

Molecular Weight

586.26 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7-/t20?,31-/m0/s1

InChI Key

SCJNYBYSTCRPAO-VORVCKDFSA-N

Canonical SMILES

CN(C)C/C=C\C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

586.26 g/mol

Computed by RDKit

logP

4.58

Computed by ALOGPS

logS

-5.23

Computed by ALOGPS

Heavy Atom Count

42

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.