N-(3-chlorophenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methoxypyridin-3-amine

C21H21ClFN7O2 — CID 91516309

About N-(3-chlorophenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methoxypyridin-3-amine

N-(3-chlorophenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methoxypyridin-3-amine (PubChem CID 91516309) has the molecular formula C21H21ClFN7O2 and a molecular weight of 457.90 g/mol. Its IUPAC name is N-(3-chlorophenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methoxypyridin-3-amine.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methoxypyridin-3-amine
• PubChem CID: 91516309
• Molecular Formula: C21H21ClFN7O2
• Molecular Weight: 457.90 g/mol
• Exact Mass: 457.14
• IUPAC Name: N-(3-chlorophenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methoxypyridin-3-amine
• SMILES: COc1nc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(Cl)c1
• InChI: InChI=1S/C21H21ClFN7O2/c1-31-20-18(26-15-4-2-3-14(22)11-15)6-5-16(27-20)12-25-29-21-24-13-17(23)19(28-21)30-7-9-32-10-8-30/h2-6,11,13,26H,7-10,12H2,1H3/b29-25+
• InChIKey: YNFNXINYRIANLH-XLVZBRSZSA-N
• XLogP: 4.54
• TPSA: 97.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.90
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methoxypyridin-3-amine?

The IUPAC name of N-(3-chlorophenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methoxypyridin-3-amine (CID 91516309) is N-(3-chlorophenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methoxypyridin-3-amine.

What is the SMILES notation for N-(3-chlorophenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methoxypyridin-3-amine?

The canonical SMILES for N-(3-chlorophenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methoxypyridin-3-amine is COc1nc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(Cl)c1.

What is the InChIKey of N-(3-chlorophenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methoxypyridin-3-amine?

The InChIKey is YNFNXINYRIANLH-XLVZBRSZSA-N. The full InChI is InChI=1S/C21H21ClFN7O2/c1-31-20-18(26-15-4-2-3-14(22)11-15)6-5-16(27-20)12-25-29-21-24-13-17(23)19(28-21)30-7-9-32-10-8-30/h2-6,11,13,26H,7-10,12H2,1H3/b29-25+.

What are the key properties of N-(3-chlorophenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methoxypyridin-3-amine?

N-(3-chlorophenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methoxypyridin-3-amine has a molecular weight of 457.90 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methoxypyridin-3-amine is sourced from PubChem (CID 91516309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).