N-[4-(3-chloro-4-fluoro-anilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide

CovInDB Inhibitor

CI002140

Name

N-[4-(3-chloro-4-fluoro-anilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide

Molecular Formula

C₂₄H₂₇ClFN₇O₂

Molecular Weight

499.19 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[4-(3-chloro-4-fluoro-anilino)-7-[3-(4-methylpiperazin-1-yl)propoxy]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide

InChI

InChI=1S/C24H27ClFN7O2/c1-3-21(34)30-23-20(35-12-4-7-33-10-8-32(2)9-11-33)14-19-22(31-23)24(28-15-27-19)29-16-5-6-18(26)17(25)13-16/h3,5-6,13-15H,1,4,7-12H2,2H3,(H,27,28,29)(H,30,31,34)

InChI Key

FNDAEXWGUUPCOX-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

499.19 g/mol

Computed by RDKit

logP

3.28

Computed by ALOGPS

logS

-4.25

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

95.51 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.