N-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide

CovInDB Inhibitor

CI002129

Name

N-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide

Molecular Formula

C₁₇H₁₃ClFN₅O₂

Molecular Weight

373.07 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide

InChI

InChI=1S/C17H13ClFN5O2/c1-3-14(25)23-16-13(26-2)7-12-15(24-16)17(21-8-20-12)22-9-4-5-11(19)10(18)6-9/h3-8H,1H2,2H3,(H,20,21,22)(H,23,24,25)

InChI Key

DTKYOILJQJQIHX-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

373.07 g/mol

Computed by RDKit

logP

3.25

Computed by ALOGPS

logS

-4.47

Computed by ALOGPS

Heavy Atom Count

26

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

89.03 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.