4-[(6Z,8E)-6-tert-butylsulfinyl-7-methoxy-2,3-dihydro-1H-1,4-diazonin-3-yl]-6-fluoro-N-(3-methylbutyl)pyridin-2-amine;ethane

C24H39FN4O2S — CID 170616608

IUPAC4-[(6Z,8E)-6-tert-butylsulfinyl-7-methoxy-2,3-dihydro-1H-1,4-diazonin-3-yl]-6-fluoro-N-(3-methylbutyl)pyridin-2-amine;ethane
SMILESCC.COC1=C(S(=O)C(C)(C)C)/C=N/C(c2cc(F)nc(NCCC(C)C)c2)CN\C=C\1
InChIInChI=1S/C22H33FN4O2S.C2H6/c1-15(2)7-10-25-21-12-16(11-20(23)27-21)17-13-24-9-8-18(29-6)19(14-26-17)30(28)22(3,4)5;1-2/h8-9,11-12,14-15,17,24H,7,10,13H2,1-6H3,(H,25,27);1-2H3/b9-8+,19-18-,26-14+;
InChIKeyWQUBPCCAYRXHKH-JMHJDXBCSA-N
MW466.67 g/mol
LogP5.34
Rot. Bonds7

About 4-[(6Z,8E)-6-tert-butylsulfinyl-7-methoxy-2,3-dihydro-1H-1,4-diazonin-3-yl]-6-fluoro-N-(3-methylbutyl)pyridin-2-amine;ethane

4-[(6Z,8E)-6-tert-butylsulfinyl-7-methoxy-2,3-dihydro-1H-1,4-diazonin-3-yl]-6-fluoro-N-(3-methylbutyl)pyridin-2-amine;ethane (PubChem CID 170616608) has the molecular formula C24H39FN4O2S and a molecular weight of 466.67 g/mol. Its IUPAC name is 4-[(6Z,8E)-6-tert-butylsulfinyl-7-methoxy-2,3-dihydro-1H-1,4-diazonin-3-yl]-6-fluoro-N-(3-methylbutyl)pyridin-2-amine;ethane.

Molecular Properties

Compound Name4-[(6Z,8E)-6-tert-butylsulfinyl-7-methoxy-2,3-dihydro-1H-1,4-diazonin-3-yl]-6-fluoro-N-(3-methylbutyl)pyridin-2-amine;ethane
PubChem CID170616608
Molecular FormulaC24H39FN4O2S
Molecular Weight466.67 g/mol
Exact Mass466.28
IUPAC Name4-[(6Z,8E)-6-tert-butylsulfinyl-7-methoxy-2,3-dihydro-1H-1,4-diazonin-3-yl]-6-fluoro-N-(3-methylbutyl)pyridin-2-amine;ethane
SMILESCC.COC1=C(S(=O)C(C)(C)C)/C=N/C(c2cc(F)nc(NCCC(C)C)c2)CN\C=C\1
InChIInChI=1S/C22H33FN4O2S.C2H6/c1-15(2)7-10-25-21-12-16(11-20(23)27-21)17-13-24-9-8-18(29-6)19(14-26-17)30(28)22(3,4)5;1-2/h8-9,11-12,14-15,17,24H,7,10,13H2,1-6H3,(H,25,27);1-2H3/b9-8+,19-18-,26-14+;
InChIKeyWQUBPCCAYRXHKH-JMHJDXBCSA-N
XLogP5.34
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(6Z,8E)-6-tert-butylsulfinyl-7-methoxy-2,3-dihydro-1H-1,4-diazonin-3-yl]-6-fluoro-N-(3-methylbutyl)pyridin-2-amine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(6Z,8E)-6-tert-butylsulfinyl-7-methoxy-2,3-dihydro-1H-1,4-diazonin-3-yl]-6-fluoro-N-(3-methylbutyl)pyridin-2-amine;ethane?
The IUPAC name of 4-[(6Z,8E)-6-tert-butylsulfinyl-7-methoxy-2,3-dihydro-1H-1,4-diazonin-3-yl]-6-fluoro-N-(3-methylbutyl)pyridin-2-amine;ethane (CID 170616608) is 4-[(6Z,8E)-6-tert-butylsulfinyl-7-methoxy-2,3-dihydro-1H-1,4-diazonin-3-yl]-6-fluoro-N-(3-methylbutyl)pyridin-2-amine;ethane.
What is the SMILES notation for 4-[(6Z,8E)-6-tert-butylsulfinyl-7-methoxy-2,3-dihydro-1H-1,4-diazonin-3-yl]-6-fluoro-N-(3-methylbutyl)pyridin-2-amine;ethane?
The canonical SMILES for 4-[(6Z,8E)-6-tert-butylsulfinyl-7-methoxy-2,3-dihydro-1H-1,4-diazonin-3-yl]-6-fluoro-N-(3-methylbutyl)pyridin-2-amine;ethane is CC.COC1=C(S(=O)C(C)(C)C)/C=N/C(c2cc(F)nc(NCCC(C)C)c2)CN\C=C\1.
What is the InChIKey of 4-[(6Z,8E)-6-tert-butylsulfinyl-7-methoxy-2,3-dihydro-1H-1,4-diazonin-3-yl]-6-fluoro-N-(3-methylbutyl)pyridin-2-amine;ethane?
The InChIKey is WQUBPCCAYRXHKH-JMHJDXBCSA-N. The full InChI is InChI=1S/C22H33FN4O2S.C2H6/c1-15(2)7-10-25-21-12-16(11-20(23)27-21)17-13-24-9-8-18(29-6)19(14-26-17)30(28)22(3,4)5;1-2/h8-9,11-12,14-15,17,24H,7,10,13H2,1-6H3,(H,25,27);1-2H3/b9-8+,19-18-,26-14+;.
What are the key properties of 4-[(6Z,8E)-6-tert-butylsulfinyl-7-methoxy-2,3-dihydro-1H-1,4-diazonin-3-yl]-6-fluoro-N-(3-methylbutyl)pyridin-2-amine;ethane?
4-[(6Z,8E)-6-tert-butylsulfinyl-7-methoxy-2,3-dihydro-1H-1,4-diazonin-3-yl]-6-fluoro-N-(3-methylbutyl)pyridin-2-amine;ethane has a molecular weight of 466.67 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6Z,8E)-6-tert-butylsulfinyl-7-methoxy-2,3-dihydro-1H-1,4-diazonin-3-yl]-6-fluoro-N-(3-methylbutyl)pyridin-2-amine;ethane is sourced from PubChem (CID 170616608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).