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

C27H31FN6O2 — CID 167302234

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

2-[6-[cyclopropyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol (PubChem CID 167302234) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[6-[cyclopropyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
• PubChem CID: 167302234
• Molecular Formula: C27H31FN6O2
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.25
• IUPAC Name: 2-[6-[cyclopropyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
• SMILES: COc1cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@H]5CCC[C@@](C)(C4)N5)nn3)c(O)c2)cnc1F
• InChI: InChI=1S/C27H31FN6O2/c1-27-9-3-4-18(31-27)12-20(13-27)34(19-6-7-19)24-15-30-26(33-32-24)21-8-5-16(10-22(21)35)17-11-23(36-2)25(28)29-14-17/h5,8,10-11,14-15,18-20,31,35H,3-4,6-7,9,12-13H2,1-2H3/t18-,20-,27+/m1/s1
• InChIKey: KYEJKWGMXVPCFV-HMTCLSAISA-N
• XLogP: 4.49
• TPSA: 96.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	4.49
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-[cyclopropyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol?

The IUPAC name of 2-[6-[cyclopropyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol (CID 167302234) is 2-[6-[cyclopropyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol.

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

The canonical SMILES for 2-[6-[cyclopropyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol is COc1cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@H]5CCC[C@@](C)(C4)N5)nn3)c(O)c2)cnc1F.

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

The InChIKey is KYEJKWGMXVPCFV-HMTCLSAISA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-27-9-3-4-18(31-27)12-20(13-27)34(19-6-7-19)24-15-30-26(33-32-24)21-8-5-16(10-22(21)35)17-11-23(36-2)25(28)29-14-17/h5,8,10-11,14-15,18-20,31,35H,3-4,6-7,9,12-13H2,1-2H3/t18-,20-,27+/m1/s1.

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

2-[6-[cyclopropyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol has a molecular weight of 490.58 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[cyclopropyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol is sourced from PubChem (CID 167302234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).