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

C26H25Cl2N5O — CID 5328720

IUPAC3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-1,6-naphthyridin-2-one
SMILESCN1CCN(c2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1
InChIInChI=1S/C26H25Cl2N5O/c1-31-10-12-33(13-11-31)19-8-6-18(7-9-19)30-24-15-23-17(16-29-24)14-20(26(34)32(23)2)25-21(27)4-3-5-22(25)28/h3-9,14-16H,10-13H2,1-2H3,(H,29,30)
InChIKeyGMKQAXFNIGTRDK-UHFFFAOYSA-N
MW494.43 g/mol
LogP5.40
Rot. Bonds4

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

3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-1,6-naphthyridin-2-one (PubChem CID 5328720) has the molecular formula C26H25Cl2N5O and a molecular weight of 494.43 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-1,6-naphthyridin-2-one
PubChem CID5328720
Molecular FormulaC26H25Cl2N5O
Molecular Weight494.43 g/mol
Exact Mass493.14
IUPAC Name3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-1,6-naphthyridin-2-one
SMILESCN1CCN(c2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1
InChIInChI=1S/C26H25Cl2N5O/c1-31-10-12-33(13-11-31)19-8-6-18(7-9-19)30-24-15-23-17(16-29-24)14-20(26(34)32(23)2)25-21(27)4-3-5-22(25)28/h3-9,14-16H,10-13H2,1-2H3,(H,29,30)
InChIKeyGMKQAXFNIGTRDK-UHFFFAOYSA-N
XLogP5.40
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-1,6-naphthyridin-2-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-1,6-naphthyridin-2-one (CID 5328720) is 3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-1,6-naphthyridin-2-one is CN1CCN(c2ccc(Nc3cc4c(cn3)cc(-c3c(Cl)cccc3Cl)c(=O)n4C)cc2)CC1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-1,6-naphthyridin-2-one?
The InChIKey is GMKQAXFNIGTRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O/c1-31-10-12-33(13-11-31)19-8-6-18(7-9-19)30-24-15-23-17(16-29-24)14-20(26(34)32(23)2)25-21(27)4-3-5-22(25)28/h3-9,14-16H,10-13H2,1-2H3,(H,29,30).
What are the key properties of 3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-1,6-naphthyridin-2-one?
3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-1,6-naphthyridin-2-one has a molecular weight of 494.43 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-1,6-naphthyridin-2-one is sourced from PubChem (CID 5328720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).