N-[4-(3-chloro-4-fluoro-anilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide

CovInDB Inhibitor

CI002161

Name

N-[4-(3-chloro-4-fluoro-anilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide

Molecular Formula

C₁₆H₁₁ClFN₅O

Molecular Weight

343.06 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[4-(3-chloro-4-fluoro-anilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide

InChI

InChI=1S/C16H11ClFN5O/c1-2-15(24)23-14-6-10-13(7-19-14)20-8-21-16(10)22-9-3-4-12(18)11(17)5-9/h2-8H,1H2,(H,19,23,24)(H,20,21,22)

InChI Key

CIGSBJHMSOROSY-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

343.06 g/mol

Computed by RDKit

logP

3.09

Computed by ALOGPS

logS

-4.42

Computed by ALOGPS

Heavy Atom Count

24

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

79.8 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.