N-[3-[7-(2-methoxy-4-morpholino-anilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

CovInDB Inhibitor

CI003133

Name

N-[3-[7-(2-methoxy-4-morpholino-anilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

Molecular Formula

C₂₇H₂₉N₇O₄

Molecular Weight

515.23 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

N-[3-[7-(2-methoxy-4-morpholino-anilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide

InChI

InChI=1S/C27H29N7O4/c1-4-24(35)29-19-6-5-7-21(14-19)34-25-18(17-32(2)27(34)36)16-28-26(31-25)30-22-9-8-20(15-23(22)37-3)33-10-12-38-13-11-33/h4-9,14-16H,1,10-13,17H2,2-3H3,(H,29,35)(H,28,30,31)

InChI Key

MYGPUCMHVBVSTH-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCOCC5)cc4OC)nc32)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

515.23 g/mol

Computed by RDKit

logP

3.04

Computed by ALOGPS

logS

-4.17

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

112.16 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.