N1'-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N1-[3-(prop-2-enoylamino)phenyl]cyclopropane-1,1-dicarboxamide

CovInDB Inhibitor

CI004396

Name

N1'-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N1-[3-(prop-2-enoylamino)phenyl]cyclopropane-1,1-dicarboxamide

Molecular Formula

C₃₀H₃₄N₈O₄

Molecular Weight

570.27 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N1'-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N1-[3-(prop-2-enoylamino)phenyl]cyclopropane-1,1-dicarboxamide

InChI

InChI=1S/C30H34N8O4/c1-4-26(39)32-20-6-5-7-21(18-20)33-27(40)30(11-12-30)28(41)35-25-10-13-31-29(36-25)34-23-9-8-22(19-24(23)42-3)38-16-14-37(2)15-17-38/h4-10,13,18-19H,1,11-12,14-17H2,2-3H3,(H,32,39)(H,33,40)(H2,31,34,35,36,41)

InChI Key

UIPVYLKODIDAAC-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(NC(=O)C2(C(=O)Nc3ccnc(Nc4ccc(N5CCN(C)CC5)cc4OC)n3)CC2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

570.27 g/mol

Computed by RDKit

logP

2.97

Computed by ALOGPS

logS

-4.24

Computed by ALOGPS

Heavy Atom Count

42

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

140.82 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.