1-[[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethylamino]methyl]-2-methyl-3-N-[(3-methylidene-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclobutane-1,3-diamine

C26H32FN7OS — CID 143269698

About 1-[[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethylamino]methyl]-2-methyl-3-N-[(3-methylidene-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclobutane-1,3-diamine

1-[[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethylamino]methyl]-2-methyl-3-N-[(3-methylidene-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclobutane-1,3-diamine (PubChem CID 143269698) has the molecular formula C26H32FN7OS and a molecular weight of 509.66 g/mol. Its IUPAC name is 1-[[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethylamino]methyl]-2-methyl-3-N-[(3-methylidene-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclobutane-1,3-diamine.

Molecular Properties

• Compound Name: 1-[[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethylamino]methyl]-2-methyl-3-N-[(3-methylidene-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclobutane-1,3-diamine
• PubChem CID: 143269698
• Molecular Formula: C26H32FN7OS
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.24
• IUPAC Name: 1-[[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethylamino]methyl]-2-methyl-3-N-[(3-methylidene-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclobutane-1,3-diamine
• SMILES: C=C1CSc2ccc(CNC3CC(N)(CNCCc4c(F)cnc5ccc(OC)nc45)C3C)nc2N1
• InChI: InChI=1S/C26H32FN7OS/c1-15-13-36-22-6-4-17(33-25(22)32-15)11-30-21-10-26(28,16(21)2)14-29-9-8-18-19(27)12-31-20-5-7-23(35-3)34-24(18)20/h4-7,12,16,21,29-30H,1,8-11,13-14,28H2,2-3H3,(H,32,33)
• InChIKey: MMXYQXPDWPYBMB-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 110.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethylamino]methyl]-2-methyl-3-N-[(3-methylidene-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclobutane-1,3-diamine?

The IUPAC name of 1-[[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethylamino]methyl]-2-methyl-3-N-[(3-methylidene-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclobutane-1,3-diamine (CID 143269698) is 1-[[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethylamino]methyl]-2-methyl-3-N-[(3-methylidene-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclobutane-1,3-diamine.

What is the SMILES notation for 1-[[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethylamino]methyl]-2-methyl-3-N-[(3-methylidene-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclobutane-1,3-diamine?

The canonical SMILES for 1-[[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethylamino]methyl]-2-methyl-3-N-[(3-methylidene-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclobutane-1,3-diamine is C=C1CSc2ccc(CNC3CC(N)(CNCCc4c(F)cnc5ccc(OC)nc45)C3C)nc2N1.

What is the InChIKey of 1-[[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethylamino]methyl]-2-methyl-3-N-[(3-methylidene-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclobutane-1,3-diamine?

The InChIKey is MMXYQXPDWPYBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7OS/c1-15-13-36-22-6-4-17(33-25(22)32-15)11-30-21-10-26(28,16(21)2)14-29-9-8-18-19(27)12-31-20-5-7-23(35-3)34-24(18)20/h4-7,12,16,21,29-30H,1,8-11,13-14,28H2,2-3H3,(H,32,33).

What are the key properties of 1-[[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethylamino]methyl]-2-methyl-3-N-[(3-methylidene-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclobutane-1,3-diamine?

1-[[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethylamino]methyl]-2-methyl-3-N-[(3-methylidene-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclobutane-1,3-diamine has a molecular weight of 509.66 g/mol, XLogP of 3.23, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethylamino]methyl]-2-methyl-3-N-[(3-methylidene-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclobutane-1,3-diamine is sourced from PubChem (CID 143269698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).