N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-phenyl]prop-2-enamide

CovInDB Inhibitor

CI003520

Name

N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-phenyl]prop-2-enamide

Molecular Formula

C₂₈H₃₂ClN₇O₂

Molecular Weight

533.23 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-phenyl]prop-2-enamide

InChI

InChI=1S/C28H32ClN7O2/c1-7-26(37)31-21-14-22(25(38-6)15-24(21)35(4)13-12-34(2)3)32-28-30-16-20(29)27(33-28)19-17-36(5)23-11-9-8-10-18(19)23/h7-11,14-17H,1,12-13H2,2-6H3,(H,31,37)(H,30,32,33)

InChI Key

DCVITXJMCYHCFL-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

533.23 g/mol

Computed by RDKit

logP

5.08

Computed by ALOGPS

logS

-4.67

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

87.55 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.