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

C27H25ClFN7O — CID 91517733

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

N-[3-(2-chloro-6-methylphenyl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine (PubChem CID 91517733) has the molecular formula C27H25ClFN7O and a molecular weight of 518.00 g/mol. Its IUPAC name is N-[3-(2-chloro-6-methylphenyl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-[3-(2-chloro-6-methylphenyl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine
• PubChem CID: 91517733
• Molecular Formula: C27H25ClFN7O
• Molecular Weight: 518.00 g/mol
• Exact Mass: 517.18
• IUPAC Name: N-[3-(2-chloro-6-methylphenyl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine
• SMILES: Cc1cccc(Cl)c1-c1cccc(Nc2ccc(C/N=N/c3ncc(F)c(N4CCOCC4)n3)nc2)c1
• InChI: InChI=1S/C27H25ClFN7O/c1-18-4-2-7-23(28)25(18)19-5-3-6-20(14-19)33-22-9-8-21(30-15-22)16-32-35-27-31-17-24(29)26(34-27)36-10-12-37-13-11-36/h2-9,14-15,17,33H,10-13,16H2,1H3/b35-32+
• InChIKey: XENVRRVRGRAUDK-LVYIWIAJSA-N
• XLogP: 6.50
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.00
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-[3-(2-chloro-6-methylphenyl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine (CID 91517733) is N-[3-(2-chloro-6-methylphenyl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine.

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

The canonical SMILES for N-[3-(2-chloro-6-methylphenyl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine is Cc1cccc(Cl)c1-c1cccc(Nc2ccc(C/N=N/c3ncc(F)c(N4CCOCC4)n3)nc2)c1.

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

The InChIKey is XENVRRVRGRAUDK-LVYIWIAJSA-N. The full InChI is InChI=1S/C27H25ClFN7O/c1-18-4-2-7-23(28)25(18)19-5-3-6-20(14-19)33-22-9-8-21(30-15-22)16-32-35-27-31-17-24(29)26(34-27)36-10-12-37-13-11-36/h2-9,14-15,17,33H,10-13,16H2,1H3/b35-32+.

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

N-[3-(2-chloro-6-methylphenyl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine has a molecular weight of 518.00 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-6-methylphenyl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine is sourced from PubChem (CID 91517733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).