1-[6-chloro-1-(3-methylsulfanylpropoxy)-2,7-naphthyridin-4-yl]propan-1-amine;ethane;methanol

C18H30ClN3O2S — CID 166483396

IUPAC1-[6-chloro-1-(3-methylsulfanylpropoxy)-2,7-naphthyridin-4-yl]propan-1-amine;ethane;methanol
SMILESCC.CCC(N)c1cnc(OCCCSC)c2cnc(Cl)cc12.CO
InChIInChI=1S/C15H20ClN3OS.C2H6.CH4O/c1-3-13(17)11-8-19-15(20-5-4-6-21-2)12-9-18-14(16)7-10(11)12;2*1-2/h7-9,13H,3-6,17H2,1-2H3;1-2H3;2H,1H3
InChIKeyVVAKHNLILRBSRR-UHFFFAOYSA-N
MW387.98 g/mol
LogP4.46
Rot. Bonds7

About 1-[6-chloro-1-(3-methylsulfanylpropoxy)-2,7-naphthyridin-4-yl]propan-1-amine;ethane;methanol

1-[6-chloro-1-(3-methylsulfanylpropoxy)-2,7-naphthyridin-4-yl]propan-1-amine;ethane;methanol (PubChem CID 166483396) has the molecular formula C18H30ClN3O2S and a molecular weight of 387.98 g/mol. Its IUPAC name is 1-[6-chloro-1-(3-methylsulfanylpropoxy)-2,7-naphthyridin-4-yl]propan-1-amine;ethane;methanol.

Molecular Properties

Compound Name1-[6-chloro-1-(3-methylsulfanylpropoxy)-2,7-naphthyridin-4-yl]propan-1-amine;ethane;methanol
PubChem CID166483396
Molecular FormulaC18H30ClN3O2S
Molecular Weight387.98 g/mol
Exact Mass387.17
IUPAC Name1-[6-chloro-1-(3-methylsulfanylpropoxy)-2,7-naphthyridin-4-yl]propan-1-amine;ethane;methanol
SMILESCC.CCC(N)c1cnc(OCCCSC)c2cnc(Cl)cc12.CO
InChIInChI=1S/C15H20ClN3OS.C2H6.CH4O/c1-3-13(17)11-8-19-15(20-5-4-6-21-2)12-9-18-14(16)7-10(11)12;2*1-2/h7-9,13H,3-6,17H2,1-2H3;1-2H3;2H,1H3
InChIKeyVVAKHNLILRBSRR-UHFFFAOYSA-N
XLogP4.46
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.98
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[6-chloro-1-(3-methylsulfanylbutoxy)-2,7-naphthyridin-4-yl]propan-1-amine
CID 166483385
6-chloro-4-methyl-1-(3-methylsulfanylpropoxy)-2,7-naphthyridine
CID 166483797
1-(6-chloro-1-cyclobutyloxy-2,7-naphthyridin-4-yl)propan-1-amine;ethane;methylsulfanylmethane
CID 166483791
(1R)-1-(1,6-dichloro-2,7-naphthyridin-4-yl)propan-1-amine
CID 166483741
(1R)-1-(6-chloro-4-methyl-3-pyridinyl)propan-1-amine
CID 55273612
4-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butanoic acid
CID 165117429
2-[6-chloro-1-(2,2-difluoroethoxy)-2,7-naphthyridin-4-yl]propan-2-amine
CID 167261698
N-[4-[[4-(aminomethyl)-6-chloro-2,7-naphthyridin-1-yl]oxy]butan-2-yloxysulfanyl]-N-methylethanamine
CID 166483961
6-chloro-N-(2-methylsulfanylethyl)-4-propan-2-yl-2,7-naphthyridin-1-amine
CID 167270360
2-[6-chloro-1-[(1-fluorocyclopropyl)methoxy]-2,7-naphthyridin-4-yl]propan-2-ol
CID 166484276
(1R)-1-(2,5-dichloro-3-pyridinyl)propan-1-amine
CID 130664333
1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol
CID 175552379

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-(3-methylsulfanylpropoxy)-2,7-naphthyridin-4-yl]propan-1-amine;ethane;methanol?
The IUPAC name of 1-[6-chloro-1-(3-methylsulfanylpropoxy)-2,7-naphthyridin-4-yl]propan-1-amine;ethane;methanol (CID 166483396) is 1-[6-chloro-1-(3-methylsulfanylpropoxy)-2,7-naphthyridin-4-yl]propan-1-amine;ethane;methanol.
What is the SMILES notation for 1-[6-chloro-1-(3-methylsulfanylpropoxy)-2,7-naphthyridin-4-yl]propan-1-amine;ethane;methanol?
The canonical SMILES for 1-[6-chloro-1-(3-methylsulfanylpropoxy)-2,7-naphthyridin-4-yl]propan-1-amine;ethane;methanol is CC.CCC(N)c1cnc(OCCCSC)c2cnc(Cl)cc12.CO.
What is the InChIKey of 1-[6-chloro-1-(3-methylsulfanylpropoxy)-2,7-naphthyridin-4-yl]propan-1-amine;ethane;methanol?
The InChIKey is VVAKHNLILRBSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3OS.C2H6.CH4O/c1-3-13(17)11-8-19-15(20-5-4-6-21-2)12-9-18-14(16)7-10(11)12;2*1-2/h7-9,13H,3-6,17H2,1-2H3;1-2H3;2H,1H3.
What are the key properties of 1-[6-chloro-1-(3-methylsulfanylpropoxy)-2,7-naphthyridin-4-yl]propan-1-amine;ethane;methanol?
1-[6-chloro-1-(3-methylsulfanylpropoxy)-2,7-naphthyridin-4-yl]propan-1-amine;ethane;methanol has a molecular weight of 387.98 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-(3-methylsulfanylpropoxy)-2,7-naphthyridin-4-yl]propan-1-amine;ethane;methanol is sourced from PubChem (CID 166483396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).