N-[3-[[2-(2-methoxy-4-morpholino-anilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

CovInDB Inhibitor

CI004343

Name

N-[3-[[2-(2-methoxy-4-morpholino-anilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

Molecular Formula

C₂₅H₂₇N₇O₄

Molecular Weight

489.21 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[[2-(2-methoxy-4-morpholino-anilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

InChI

InChI=1S/C25H27N7O4/c1-3-23(33)27-17-5-4-6-18(15-17)28-25(34)31-22-9-10-26-24(30-22)29-20-8-7-19(16-21(20)35-2)32-11-13-36-14-12-32/h3-10,15-16H,1,11-14H2,2H3,(H,27,33)(H3,26,28,29,30,31,34)

InChI Key

MPRSBSDBHFWKDM-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCOCC4)cc3OC)n2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

489.21 g/mol

Computed by RDKit

logP

3.2

Computed by ALOGPS

logS

-4.27

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

129.74 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.