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

C22H33FN4O2S — CID 170616609

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
SMILESCOC1=C(S(=O)C(C)(C)C)/C=N/C(c2cc(F)nc(NCCC(C)C)c2)CN\C=C\1
InChIInChI=1S/C22H33FN4O2S/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/h8-9,11-12,14-15,17,24H,7,10,13H2,1-6H3,(H,25,27)/b9-8+,19-18-,26-14+
InChIKeyMWHWOHHOJRHDNJ-AQNPHXMSSA-N
MW436.60 g/mol
LogP4.31
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

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 (PubChem CID 170616609) has the molecular formula C22H33FN4O2S and a molecular weight of 436.60 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.

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
PubChem CID170616609
Molecular FormulaC22H33FN4O2S
Molecular Weight436.60 g/mol
Exact Mass436.23
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
SMILESCOC1=C(S(=O)C(C)(C)C)/C=N/C(c2cc(F)nc(NCCC(C)C)c2)CN\C=C\1
InChIInChI=1S/C22H33FN4O2S/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/h8-9,11-12,14-15,17,24H,7,10,13H2,1-6H3,(H,25,27)/b9-8+,19-18-,26-14+
InChIKeyMWHWOHHOJRHDNJ-AQNPHXMSSA-N
XLogP4.31
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.31
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 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?
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 (CID 170616609) 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.
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?
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 is 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?
The InChIKey is MWHWOHHOJRHDNJ-AQNPHXMSSA-N. The full InChI is InChI=1S/C22H33FN4O2S/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/h8-9,11-12,14-15,17,24H,7,10,13H2,1-6H3,(H,25,27)/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?
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 has a molecular weight of 436.60 g/mol, XLogP of 4.31, 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 is sourced from PubChem (CID 170616609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).