2-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol

C24H27FN6O2 — CID 174033576

About 2-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol

2-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol (PubChem CID 174033576) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
• PubChem CID: 174033576
• Molecular Formula: C24H27FN6O2
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.22
• IUPAC Name: 2-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
• SMILES: COc1cc(-c2ccc(-c3ncc(N(C)C4C[C@H]5CCC[C@H](C4)N5)nn3)c(O)c2)cc(F)n1
• InChI: InChI=1S/C24H27FN6O2/c1-31(18-11-16-4-3-5-17(12-18)27-16)22-13-26-24(30-29-22)19-7-6-14(8-20(19)32)15-9-21(25)28-23(10-15)33-2/h6-10,13,16-18,27,32H,3-5,11-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: CWTOSBDIBRCFCF-IAGOWNOFSA-N
• XLogP: 3.56
• TPSA: 96.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol?

The IUPAC name of 2-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol (CID 174033576) is 2-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol.

What is the SMILES notation for 2-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol?

The canonical SMILES for 2-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol is COc1cc(-c2ccc(-c3ncc(N(C)C4C[C@H]5CCC[C@H](C4)N5)nn3)c(O)c2)cc(F)n1.

What is the InChIKey of 2-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol?

The InChIKey is CWTOSBDIBRCFCF-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-31(18-11-16-4-3-5-17(12-18)27-16)22-13-26-24(30-29-22)19-7-6-14(8-20(19)32)15-9-21(25)28-23(10-15)33-2/h6-10,13,16-18,27,32H,3-5,11-12H2,1-2H3/t16-,17-/m1/s1.

What are the key properties of 2-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol?

2-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol has a molecular weight of 450.52 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 174033576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).