3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one

C28H29Cl2N5O2 — CID 5328718

IUPAC3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one
SMILESCN1CCN(CCOc2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1
InChIInChI=1S/C28H29Cl2N5O2/c1-33-10-12-35(13-11-33)14-15-37-21-8-6-20(7-9-21)32-26-17-25-19(18-31-26)16-22(28(36)34(25)2)27-23(29)4-3-5-24(27)30/h3-9,16-18H,10-15H2,1-2H3,(H,31,32)
InChIKeyOJWPICIEUSPJKT-UHFFFAOYSA-N
MW538.48 g/mol
LogP5.28
Rot. Bonds7

About 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one

3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one (PubChem CID 5328718) has the molecular formula C28H29Cl2N5O2 and a molecular weight of 538.48 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one
PubChem CID5328718
Molecular FormulaC28H29Cl2N5O2
Molecular Weight538.48 g/mol
Exact Mass537.17
IUPAC Name3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one
SMILESCN1CCN(CCOc2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1
InChIInChI=1S/C28H29Cl2N5O2/c1-33-10-12-35(13-11-33)14-15-37-21-8-6-20(7-9-21)32-26-17-25-19(18-31-26)16-22(28(36)34(25)2)27-23(29)4-3-5-24(27)30/h3-9,16-18H,10-15H2,1-2H3,(H,31,32)
InChIKeyOJWPICIEUSPJKT-UHFFFAOYSA-N
XLogP5.28
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one (CID 5328718) is 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one is CN1CCN(CCOc2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one?
The InChIKey is OJWPICIEUSPJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O2/c1-33-10-12-35(13-11-33)14-15-37-21-8-6-20(7-9-21)32-26-17-25-19(18-31-26)16-22(28(36)34(25)2)27-23(29)4-3-5-24(27)30/h3-9,16-18H,10-15H2,1-2H3,(H,31,32).
What are the key properties of 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one?
3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one has a molecular weight of 538.48 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-1-methyl-7-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,6-naphthyridin-2-one is sourced from PubChem (CID 5328718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).