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

C28H32F2N6O2 — CID 167319313

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

2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol (PubChem CID 167319313) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
• PubChem CID: 167319313
• Molecular Formula: C28H32F2N6O2
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.26
• IUPAC Name: 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
• SMILES: COc1cc(-c2ccc(-c3cnc(N(C4CC4)[C@H]4C[C@]5(C)CCC[C@@](C)(N5)[C@H]4F)nn3)c(O)c2)cc(F)n1
• InChI: InChI=1S/C28H32F2N6O2/c1-27-9-4-10-28(2,35-27)25(30)21(14-27)36(18-6-7-18)26-31-15-20(33-34-26)19-8-5-16(11-22(19)37)17-12-23(29)32-24(13-17)38-3/h5,8,11-13,15,18,21,25,35,37H,4,6-7,9-10,14H2,1-3H3/t21-,25-,27-,28+/m0/s1
• InChIKey: KWJRUKASXFAHDW-NWCUEOPASA-N
• XLogP: 4.82
• TPSA: 96.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	4.82
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-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol?

The IUPAC name of 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol (CID 167319313) is 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol.

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

The canonical SMILES for 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol is COc1cc(-c2ccc(-c3cnc(N(C4CC4)[C@H]4C[C@]5(C)CCC[C@@](C)(N5)[C@H]4F)nn3)c(O)c2)cc(F)n1.

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

The InChIKey is KWJRUKASXFAHDW-NWCUEOPASA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-27-9-4-10-28(2,35-27)25(30)21(14-27)36(18-6-7-18)26-31-15-20(33-34-26)19-8-5-16(11-22(19)37)17-12-23(29)32-24(13-17)38-3/h5,8,11-13,15,18,21,25,35,37H,4,6-7,9-10,14H2,1-3H3/t21-,25-,27-,28+/m0/s1.

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

2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol has a molecular weight of 522.60 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 167319313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).