6-(2-methyl-3-methylsulfinylphenyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one

C26H26N4O3S — CID 58093617

IUPAC6-(2-methyl-3-methylsulfinylphenyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
SMILESCc1c(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)cc3)n2)cccc1S(C)=O
InChIInChI=1S/C26H26N4O3S/c1-17-21(4-3-5-23(17)34(2)32)22-16-18-10-11-27-26(31)24(18)25(29-22)28-19-6-8-20(9-7-19)30-12-14-33-15-13-30/h3-11,16H,12-15H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyHIOFUWWJAFGZQN-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.22
Rot. Bonds5

About 6-(2-methyl-3-methylsulfinylphenyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one

6-(2-methyl-3-methylsulfinylphenyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one (PubChem CID 58093617) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 6-(2-methyl-3-methylsulfinylphenyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-(2-methyl-3-methylsulfinylphenyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
PubChem CID58093617
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name6-(2-methyl-3-methylsulfinylphenyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
SMILESCc1c(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)cc3)n2)cccc1S(C)=O
InChIInChI=1S/C26H26N4O3S/c1-17-21(4-3-5-23(17)34(2)32)22-16-18-10-11-27-26(31)24(18)25(29-22)28-19-6-8-20(9-7-19)30-12-14-33-15-13-30/h3-11,16H,12-15H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyHIOFUWWJAFGZQN-UHFFFAOYSA-N
XLogP4.22
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methyl-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 58094050
6-(1-methylpyrazol-3-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 66887661
6-(2-amino-6-methylpyrimidin-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 58093783
6-(3,6-dihydro-2H-pyran-4-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 58166613
6-chloro-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 86649544
6-(6-butyl-2-pyridinyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 58093812
6-(2,3-dimethylanilino)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one;methanamine
CID 143841410
6-(6-fluoro-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 58093889
6-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 66887642
ethyl 4-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-1,3-thiazole-2-carboxylate
CID 58094082
6-(3-methylsulfonylphenyl)-8-(3-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 66888045
6-methyl-8-(4-piperazin-1-ylanilino)-2H-2,7-naphthyridin-1-one
CID 174694546

Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-3-methylsulfinylphenyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one?
The IUPAC name of 6-(2-methyl-3-methylsulfinylphenyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one (CID 58093617) is 6-(2-methyl-3-methylsulfinylphenyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-(2-methyl-3-methylsulfinylphenyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 6-(2-methyl-3-methylsulfinylphenyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one is Cc1c(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)cc3)n2)cccc1S(C)=O.
What is the InChIKey of 6-(2-methyl-3-methylsulfinylphenyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one?
The InChIKey is HIOFUWWJAFGZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-17-21(4-3-5-23(17)34(2)32)22-16-18-10-11-27-26(31)24(18)25(29-22)28-19-6-8-20(9-7-19)30-12-14-33-15-13-30/h3-11,16H,12-15H2,1-2H3,(H,27,31)(H,28,29).
What are the key properties of 6-(2-methyl-3-methylsulfinylphenyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one?
6-(2-methyl-3-methylsulfinylphenyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one has a molecular weight of 474.59 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-3-methylsulfinylphenyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58093617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).