[6-[5-(6-butyl-2-pyridinyl)-2-methanimidoyl-3-(2-methylsulfinylethoxy)anilino]-2-pyridinyl]methanol

C25H30N4O3S — CID 145002510

IUPAC[6-[5-(6-butyl-2-pyridinyl)-2-methanimidoyl-3-(2-methylsulfinylethoxy)anilino]-2-pyridinyl]methanol
SMILES[H]/N=C/c1c(Nc2cccc(CO)n2)cc(-c2cccc(CCCC)n2)cc1OCCS(C)=O
InChIInChI=1S/C25H30N4O3S/c1-3-4-7-19-8-5-10-22(27-19)18-14-23(29-25-11-6-9-20(17-30)28-25)21(16-26)24(15-18)32-12-13-33(2)31/h5-6,8-11,14-16,26,30H,3-4,7,12-13,17H2,1-2H3,(H,28,29)/b26-16+
InChIKeyMQBBBLSEIOFFSN-WGOQTCKBSA-N
MW466.61 g/mol
LogP4.48
Rot. Bonds12

About [6-[5-(6-butyl-2-pyridinyl)-2-methanimidoyl-3-(2-methylsulfinylethoxy)anilino]-2-pyridinyl]methanol

[6-[5-(6-butyl-2-pyridinyl)-2-methanimidoyl-3-(2-methylsulfinylethoxy)anilino]-2-pyridinyl]methanol (PubChem CID 145002510) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is [6-[5-(6-butyl-2-pyridinyl)-2-methanimidoyl-3-(2-methylsulfinylethoxy)anilino]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[5-(6-butyl-2-pyridinyl)-2-methanimidoyl-3-(2-methylsulfinylethoxy)anilino]-2-pyridinyl]methanol
PubChem CID145002510
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name[6-[5-(6-butyl-2-pyridinyl)-2-methanimidoyl-3-(2-methylsulfinylethoxy)anilino]-2-pyridinyl]methanol
SMILES[H]/N=C/c1c(Nc2cccc(CO)n2)cc(-c2cccc(CCCC)n2)cc1OCCS(C)=O
InChIInChI=1S/C25H30N4O3S/c1-3-4-7-19-8-5-10-22(27-19)18-14-23(29-25-11-6-9-20(17-30)28-25)21(16-26)24(15-18)32-12-13-33(2)31/h5-6,8-11,14-16,26,30H,3-4,7,12-13,17H2,1-2H3,(H,28,29)/b26-16+
InChIKeyMQBBBLSEIOFFSN-WGOQTCKBSA-N
XLogP4.48
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [6-[5-(6-butyl-2-pyridinyl)-2-methanimidoyl-3-(2-methylsulfinylethoxy)anilino]-2-pyridinyl]methanol with MolForge

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Related Compounds

1-[6-[4-methanimidoyl-3-[(6-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone
CID 145002592
[6-[6-(6-butyl-2-pyridinyl)-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol;methanol
CID 145002479
N-[5-bromo-3-(2,2-difluoroethoxy)-2-methanimidoylphenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridin-2-amine
CID 160619890
N-[6-(hydroxymethyl)-2-pyridinyl]pentanamide
CID 82343736
[6-[6-(6-butyl-2-pyridinyl)-4-[(3-chloro-2,2-dimethylpropyl)amino]indazol-1-yl]-2-pyridinyl]methanol
CID 118670647
[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol
CID 155123690
2-[3-bromo-5-(6-octyl-2-pyridinyl)phenyl]-6-octylpyridine
CID 163215048
2-bromo-6-(3,5-ditert-butylphenyl)pyridine;2-butyl-6-(3,5-ditert-butylphenyl)pyridine;propan-1-amine
CID 159710261
N-[5-[6-(1-aminoethyl)-2-pyridinyl]-2-methanimidoylphenyl]-6-methylpyridin-2-amine
CID 145002545
[6-(2-methoxyphenyl)-2-pyridinyl]methanol
CID 24730094
2-butyl-6-(6-tert-butyl-2-pyridinyl)pyridine
CID 145133431
[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(3-methoxypropoxy)indazol-1-yl]-2-pyridinyl]methanol
CID 118663805

Frequently Asked Questions

What is the IUPAC name of [6-[5-(6-butyl-2-pyridinyl)-2-methanimidoyl-3-(2-methylsulfinylethoxy)anilino]-2-pyridinyl]methanol?
The IUPAC name of [6-[5-(6-butyl-2-pyridinyl)-2-methanimidoyl-3-(2-methylsulfinylethoxy)anilino]-2-pyridinyl]methanol (CID 145002510) is [6-[5-(6-butyl-2-pyridinyl)-2-methanimidoyl-3-(2-methylsulfinylethoxy)anilino]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[5-(6-butyl-2-pyridinyl)-2-methanimidoyl-3-(2-methylsulfinylethoxy)anilino]-2-pyridinyl]methanol?
The canonical SMILES for [6-[5-(6-butyl-2-pyridinyl)-2-methanimidoyl-3-(2-methylsulfinylethoxy)anilino]-2-pyridinyl]methanol is [H]/N=C/c1c(Nc2cccc(CO)n2)cc(-c2cccc(CCCC)n2)cc1OCCS(C)=O.
What is the InChIKey of [6-[5-(6-butyl-2-pyridinyl)-2-methanimidoyl-3-(2-methylsulfinylethoxy)anilino]-2-pyridinyl]methanol?
The InChIKey is MQBBBLSEIOFFSN-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-3-4-7-19-8-5-10-22(27-19)18-14-23(29-25-11-6-9-20(17-30)28-25)21(16-26)24(15-18)32-12-13-33(2)31/h5-6,8-11,14-16,26,30H,3-4,7,12-13,17H2,1-2H3,(H,28,29)/b26-16+.
What are the key properties of [6-[5-(6-butyl-2-pyridinyl)-2-methanimidoyl-3-(2-methylsulfinylethoxy)anilino]-2-pyridinyl]methanol?
[6-[5-(6-butyl-2-pyridinyl)-2-methanimidoyl-3-(2-methylsulfinylethoxy)anilino]-2-pyridinyl]methanol has a molecular weight of 466.61 g/mol, XLogP of 4.48, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-(6-butyl-2-pyridinyl)-2-methanimidoyl-3-(2-methylsulfinylethoxy)anilino]-2-pyridinyl]methanol is sourced from PubChem (CID 145002510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).