N-[4-[[4-(aminomethyl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butan-2-yloxysulfanyl]-N-methylethanamine

C16H23ClN4O2S — CID 166483961

IUPACN-[4-[[4-(aminomethyl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butan-2-yloxysulfanyl]-N-methylethanamine
SMILESCCN(C)SOC(C)CCOc1ncc(CN)c2cc(Cl)ncc12
InChIInChI=1S/C16H23ClN4O2S/c1-4-21(3)24-23-11(2)5-6-22-16-14-10-19-15(17)7-13(14)12(8-18)9-20-16/h7,9-11H,4-6,8,18H2,1-3H3
InChIKeyJJISNZCBRDMASN-UHFFFAOYSA-N
MW370.91 g/mol
LogP3.43
Rot. Bonds9

About N-[4-[[4-(aminomethyl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butan-2-yloxysulfanyl]-N-methylethanamine

N-[4-[[4-(aminomethyl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butan-2-yloxysulfanyl]-N-methylethanamine (PubChem CID 166483961) has the molecular formula C16H23ClN4O2S and a molecular weight of 370.91 g/mol. Its IUPAC name is N-[4-[[4-(aminomethyl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butan-2-yloxysulfanyl]-N-methylethanamine.

Molecular Properties

Compound NameN-[4-[[4-(aminomethyl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butan-2-yloxysulfanyl]-N-methylethanamine
PubChem CID166483961
Molecular FormulaC16H23ClN4O2S
Molecular Weight370.91 g/mol
Exact Mass370.12
IUPAC NameN-[4-[[4-(aminomethyl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butan-2-yloxysulfanyl]-N-methylethanamine
SMILESCCN(C)SOC(C)CCOc1ncc(CN)c2cc(Cl)ncc12
InChIInChI=1S/C16H23ClN4O2S/c1-4-21(3)24-23-11(2)5-6-22-16-14-10-19-15(17)7-13(14)12(8-18)9-20-16/h7,9-11H,4-6,8,18H2,1-3H3
InChIKeyJJISNZCBRDMASN-UHFFFAOYSA-N
XLogP3.43
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[[4-(aminomethyl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butan-2-yloxysulfanyl]-N-methylethanamine with MolForge

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Related Compounds

1-[6-chloro-1-(3-methylsulfanylbutoxy)-2,7-naphthyridin-4-yl]propan-1-amine
CID 166483385
1-[6-chloro-1-(3-methylsulfanylpropoxy)-2,7-naphthyridin-4-yl]propan-1-amine;ethane;methanol
CID 166483396
[1-(4-methylpentoxy)isoquinolin-4-yl]methanamine
CID 106777326
2-[6-chloro-1-(2,2-difluoroethoxy)-2,7-naphthyridin-4-yl]propan-2-amine
CID 167261698
6-chloro-4-methyl-1-(3-methylsulfanylpropoxy)-2,7-naphthyridine
CID 166483797
[1-(2-ethylhexoxy)isoquinolin-4-yl]methanamine
CID 106777323
(1R)-1-(1,6-dichloro-2,7-naphthyridin-4-yl)propan-1-amine
CID 166483741
4-(aminomethyl)-N-methyl-N-(2-methylbutyl)isoquinolin-1-amine
CID 106775173
[6-chloro-4-(difluoromethyl)-3-pyridinyl]methanamine
CID 130095491
(4-chloro-2-propan-2-ylpyrimidin-5-yl)methanamine
CID 83851947
1-(6-chloro-1-cyclobutyloxy-2,7-naphthyridin-4-yl)propan-1-amine;ethane;methylsulfanylmethane
CID 166483791
4-(aminomethyl)-5-chloro-N-methyl-N-(2-methylbutyl)pyridin-2-amine
CID 114925467

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(aminomethyl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butan-2-yloxysulfanyl]-N-methylethanamine?
The IUPAC name of N-[4-[[4-(aminomethyl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butan-2-yloxysulfanyl]-N-methylethanamine (CID 166483961) is N-[4-[[4-(aminomethyl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butan-2-yloxysulfanyl]-N-methylethanamine.
What is the SMILES notation for N-[4-[[4-(aminomethyl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butan-2-yloxysulfanyl]-N-methylethanamine?
The canonical SMILES for N-[4-[[4-(aminomethyl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butan-2-yloxysulfanyl]-N-methylethanamine is CCN(C)SOC(C)CCOc1ncc(CN)c2cc(Cl)ncc12.
What is the InChIKey of N-[4-[[4-(aminomethyl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butan-2-yloxysulfanyl]-N-methylethanamine?
The InChIKey is JJISNZCBRDMASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O2S/c1-4-21(3)24-23-11(2)5-6-22-16-14-10-19-15(17)7-13(14)12(8-18)9-20-16/h7,9-11H,4-6,8,18H2,1-3H3.
What are the key properties of N-[4-[[4-(aminomethyl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butan-2-yloxysulfanyl]-N-methylethanamine?
N-[4-[[4-(aminomethyl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butan-2-yloxysulfanyl]-N-methylethanamine has a molecular weight of 370.91 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(aminomethyl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butan-2-yloxysulfanyl]-N-methylethanamine is sourced from PubChem (CID 166483961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).