5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine

C24H17N3O4S — CID 172600888

IUPAC5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc3c(C#Cc4ccc5c(c4)OCO5)nccc3cn2)cc1
InChIInChI=1S/C24H17N3O4S/c1-32(28,29)19-6-4-18(5-7-19)27-24-13-20-17(14-26-24)10-11-25-21(20)8-2-16-3-9-22-23(12-16)31-15-30-22/h3-7,9-14H,15H2,1H3,(H,26,27)
InChIKeyFMBVGOOPZXPODI-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.91
Rot. Bonds3

About 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine

5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine (PubChem CID 172600888) has the molecular formula C24H17N3O4S and a molecular weight of 443.48 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine.

Molecular Properties

Compound Name5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
PubChem CID172600888
Molecular FormulaC24H17N3O4S
Molecular Weight443.48 g/mol
Exact Mass443.09
IUPAC Name5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc3c(C#Cc4ccc5c(c4)OCO5)nccc3cn2)cc1
InChIInChI=1S/C24H17N3O4S/c1-32(28,29)19-6-4-18(5-7-19)27-24-13-20-17(14-26-24)10-11-25-21(20)8-2-16-3-9-22-23(12-16)31-15-30-22/h3-7,9-14H,15H2,1H3,(H,26,27)
InChIKeyFMBVGOOPZXPODI-UHFFFAOYSA-N
XLogP3.91
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylsulfonylphenyl)-5-(2-pyridin-3-ylethynyl)-2,6-naphthyridin-3-amine
CID 172601046
5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one
CID 172600323
5-[2-(3,5-dimethylpyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600763
5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600378
N-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine
CID 172600851
5-[2-(5-amino-3-chloropyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600972
5-iodo-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600310
N-(4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-2,6-naphthyridin-3-amine
CID 172600767
3,3-diethyl-6-[2-[7-(4-methylsulfanylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-indol-2-one
CID 172601226
cis-(1S,3R)-3-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]cyclohexan-1-ol
CID 172600044
1-methyl-3-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]cyclohex-2-en-1-ol
CID 172601080
3-(4-methylsulfonylanilino)-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]isoquinoline-6-carbonitrile
CID 172600702

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?
The IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine (CID 172600888) is 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine.
What is the SMILES notation for 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?
The canonical SMILES for 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine is CS(=O)(=O)c1ccc(Nc2cc3c(C#Cc4ccc5c(c4)OCO5)nccc3cn2)cc1.
What is the InChIKey of 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?
The InChIKey is FMBVGOOPZXPODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O4S/c1-32(28,29)19-6-4-18(5-7-19)27-24-13-20-17(14-26-24)10-11-25-21(20)8-2-16-3-9-22-23(12-16)31-15-30-22/h3-7,9-14H,15H2,1H3,(H,26,27).
What are the key properties of 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?
5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine has a molecular weight of 443.48 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine is sourced from PubChem (CID 172600888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).