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

C27H25ClFN7O2 — CID 91092094

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

N-[3-(3-chloro-5-methylphenoxy)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine (PubChem CID 91092094) has the molecular formula C27H25ClFN7O2 and a molecular weight of 534.00 g/mol. Its IUPAC name is N-[3-(3-chloro-5-methylphenoxy)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-[3-(3-chloro-5-methylphenoxy)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine
• PubChem CID: 91092094
• Molecular Formula: C27H25ClFN7O2
• Molecular Weight: 534.00 g/mol
• Exact Mass: 533.17
• IUPAC Name: N-[3-(3-chloro-5-methylphenoxy)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine
• SMILES: Cc1cc(Cl)cc(Oc2cccc(Nc3ccc(C/N=N/c4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1
• InChI: InChI=1S/C27H25ClFN7O2/c1-18-11-19(28)13-24(12-18)38-23-4-2-3-20(14-23)33-22-6-5-21(30-15-22)16-32-35-27-31-17-25(29)26(34-27)36-7-9-37-10-8-36/h2-6,11-15,17,33H,7-10,16H2,1H3/b35-32+
• InChIKey: SZCBJCVRWISXOU-LVYIWIAJSA-N
• XLogP: 6.63
• TPSA: 97.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.00
LogP ≤ 5	6.63
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-(3-chloro-5-methylphenoxy)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine?

The IUPAC name of N-[3-(3-chloro-5-methylphenoxy)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine (CID 91092094) is N-[3-(3-chloro-5-methylphenoxy)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine.

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

The canonical SMILES for N-[3-(3-chloro-5-methylphenoxy)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine is Cc1cc(Cl)cc(Oc2cccc(Nc3ccc(C/N=N/c4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1.

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

The InChIKey is SZCBJCVRWISXOU-LVYIWIAJSA-N. The full InChI is InChI=1S/C27H25ClFN7O2/c1-18-11-19(28)13-24(12-18)38-23-4-2-3-20(14-23)33-22-6-5-21(30-15-22)16-32-35-27-31-17-25(29)26(34-27)36-7-9-37-10-8-36/h2-6,11-15,17,33H,7-10,16H2,1H3/b35-32+.

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

N-[3-(3-chloro-5-methylphenoxy)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine has a molecular weight of 534.00 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-5-methylphenoxy)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine is sourced from PubChem (CID 91092094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).