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

C21H15ClN6O2S — CID 172600972

IUPAC5-[2-(5-amino-3-chloropyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc3c(C#Cc4ncc(N)nc4Cl)nccc3cn2)cc1
InChIInChI=1S/C21H15ClN6O2S/c1-31(29,30)15-4-2-14(3-5-15)27-20-10-16-13(11-26-20)8-9-24-17(16)6-7-18-21(22)28-19(23)12-25-18/h2-5,8-12H,1H3,(H2,23,28)(H,26,27)
InChIKeyDTXQQWAFROQFRA-UHFFFAOYSA-N
MW450.91 g/mol
LogP3.20
Rot. Bonds3

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

5-[2-(5-amino-3-chloropyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine (PubChem CID 172600972) has the molecular formula C21H15ClN6O2S and a molecular weight of 450.91 g/mol. Its IUPAC name is 5-[2-(5-amino-3-chloropyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine.

Molecular Properties

Compound Name5-[2-(5-amino-3-chloropyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
PubChem CID172600972
Molecular FormulaC21H15ClN6O2S
Molecular Weight450.91 g/mol
Exact Mass450.07
IUPAC Name5-[2-(5-amino-3-chloropyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc3c(C#Cc4ncc(N)nc4Cl)nccc3cn2)cc1
InChIInChI=1S/C21H15ClN6O2S/c1-31(29,30)15-4-2-14(3-5-15)27-20-10-16-13(11-26-20)8-9-24-17(16)6-7-18-21(22)28-19(23)12-25-18/h2-5,8-12H,1H3,(H2,23,28)(H,26,27)
InChIKeyDTXQQWAFROQFRA-UHFFFAOYSA-N
XLogP3.20
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3,5-dimethylpyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600763
N-(4-methylsulfonylphenyl)-5-(2-pyridin-3-ylethynyl)-2,6-naphthyridin-3-amine
CID 172601046
5-[2-[6-(difluoromethyl)-3-pyridinyl]ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600378
5-[2-(2-methoxy-4-pyridinyl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600118
5-[2-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]ethynyl]-1H-pyridin-2-one
CID 172600323
5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600888
N-(4-methylsulfonylphenyl)-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-2,6-naphthyridin-3-amine
CID 172600851
5-iodo-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine
CID 172600310
4-[[5-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethynyl]-2,6-naphthyridin-3-yl]amino]benzenesulfonic acid
CID 172600003
N-(4-methylsulfonylphenyl)-5-(1,2,3,6-tetrahydropyridin-4-yl)-2,6-naphthyridin-3-amine
CID 172600767
5-[2-(2-amino-3-pyridinyl)ethynyl]-N-[4-(propan-2-ylamino)sulfanylphenyl]-2,6-naphthyridin-3-amine
CID 172601108
cis-(1S,3R)-3-[7-(4-methylsulfonylanilino)-2,6-naphthyridin-1-yl]cyclohexan-1-ol
CID 172600044

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-amino-3-chloropyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?
The IUPAC name of 5-[2-(5-amino-3-chloropyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine (CID 172600972) is 5-[2-(5-amino-3-chloropyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine.
What is the SMILES notation for 5-[2-(5-amino-3-chloropyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?
The canonical SMILES for 5-[2-(5-amino-3-chloropyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine is CS(=O)(=O)c1ccc(Nc2cc3c(C#Cc4ncc(N)nc4Cl)nccc3cn2)cc1.
What is the InChIKey of 5-[2-(5-amino-3-chloropyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?
The InChIKey is DTXQQWAFROQFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O2S/c1-31(29,30)15-4-2-14(3-5-15)27-20-10-16-13(11-26-20)8-9-24-17(16)6-7-18-21(22)28-19(23)12-25-18/h2-5,8-12H,1H3,(H2,23,28)(H,26,27).
What are the key properties of 5-[2-(5-amino-3-chloropyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine?
5-[2-(5-amino-3-chloropyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine has a molecular weight of 450.91 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-amino-3-chloropyrazin-2-yl)ethynyl]-N-(4-methylsulfonylphenyl)-2,6-naphthyridin-3-amine is sourced from PubChem (CID 172600972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).