N-[3-chloro-5-(5-methylpyridazin-4-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine

C25H23ClFN9O — CID 90770165

About N-[3-chloro-5-(5-methylpyridazin-4-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine

N-[3-chloro-5-(5-methylpyridazin-4-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine (PubChem CID 90770165) has the molecular formula C25H23ClFN9O and a molecular weight of 519.97 g/mol. Its IUPAC name is N-[3-chloro-5-(5-methylpyridazin-4-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-[3-chloro-5-(5-methylpyridazin-4-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine
• PubChem CID: 90770165
• Molecular Formula: C25H23ClFN9O
• Molecular Weight: 519.97 g/mol
• Exact Mass: 519.17
• IUPAC Name: N-[3-chloro-5-(5-methylpyridazin-4-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine
• SMILES: Cc1cnncc1-c1cc(Cl)cc(Nc2ccc(C/N=N/c3ncc(F)c(N4CCOCC4)n3)nc2)c1
• InChI: InChI=1S/C25H23ClFN9O/c1-16-11-30-31-14-22(16)17-8-18(26)10-21(9-17)33-20-3-2-19(28-12-20)13-32-35-25-29-15-23(27)24(34-25)36-4-6-37-7-5-36/h2-3,8-12,14-15,33H,4-7,13H2,1H3/b35-32+
• InChIKey: KXZKGQLLRSYFNA-LVYIWIAJSA-N
• XLogP: 5.29
• TPSA: 113.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.97
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-chloro-5-(5-methylpyridazin-4-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine?

The IUPAC name of N-[3-chloro-5-(5-methylpyridazin-4-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine (CID 90770165) is N-[3-chloro-5-(5-methylpyridazin-4-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine.

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

The canonical SMILES for N-[3-chloro-5-(5-methylpyridazin-4-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine is Cc1cnncc1-c1cc(Cl)cc(Nc2ccc(C/N=N/c3ncc(F)c(N4CCOCC4)n3)nc2)c1.

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

The InChIKey is KXZKGQLLRSYFNA-LVYIWIAJSA-N. The full InChI is InChI=1S/C25H23ClFN9O/c1-16-11-30-31-14-22(16)17-8-18(26)10-21(9-17)33-20-3-2-19(28-12-20)13-32-35-25-29-15-23(27)24(34-25)36-4-6-37-7-5-36/h2-3,8-12,14-15,33H,4-7,13H2,1H3/b35-32+.

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

N-[3-chloro-5-(5-methylpyridazin-4-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine has a molecular weight of 519.97 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-(5-methylpyridazin-4-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine is sourced from PubChem (CID 90770165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).