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

C26H31FN6OS — CID 167305719

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

2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol (PubChem CID 167305719) has the molecular formula C26H31FN6OS and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol
• PubChem CID: 167305719
• Molecular Formula: C26H31FN6OS
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.23
• IUPAC Name: 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol
• SMILES: CSc1ncc(-c2ccc(-c3ncc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)c(O)c2)cc1F
• InChI: InChI=1S/C26H31FN6OS/c1-25-8-5-9-26(2,32-25)13-18(12-25)33(3)22-15-28-23(31-30-22)19-7-6-16(11-21(19)34)17-10-20(27)24(35-4)29-14-17/h6-7,10-11,14-15,18,32,34H,5,8-9,12-13H2,1-4H3/t18?,25-,26+
• InChIKey: FFDYKLHLDQLCHR-QVSSVBRDSA-N
• XLogP: 5.06
• TPSA: 87.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol (CID 167305719) is 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol.

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

The canonical SMILES for 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol is CSc1ncc(-c2ccc(-c3ncc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)c(O)c2)cc1F.

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

The InChIKey is FFDYKLHLDQLCHR-QVSSVBRDSA-N. The full InChI is InChI=1S/C26H31FN6OS/c1-25-8-5-9-26(2,32-25)13-18(12-25)33(3)22-15-28-23(31-30-22)19-7-6-16(11-21(19)34)17-10-20(27)24(35-4)29-14-17/h6-7,10-11,14-15,18,32,34H,5,8-9,12-13H2,1-4H3/t18?,25-,26+.

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

2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol has a molecular weight of 494.64 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol is sourced from PubChem (CID 167305719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).