4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methyl-pyridine-2-carboxamide

CovInDB Inhibitor

CI003308

Name

4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methyl-pyridine-2-carboxamide

Molecular Formula

C₂₆H₂₂FN₇O₃

Molecular Weight

499.18 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methyl-pyridine-2-carboxamide

InChI

InChI=1S/C26H22FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34)

InChI Key

VVLHQJDAUIPZFH-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1

Cocrystal structures

5P9K

Molecular Weight

499.18 g/mol

Computed by RDKit

logP

4.17

Computed by ALOGPS

logS

-4.85

Computed by ALOGPS

Heavy Atom Count

37

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

9

Computed by RDKit

Topological Polar Surface Area

130.16 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.