2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1-methyl-2H-pyrimidin-4-yl)phenol

C25H31FN6O — CID 175845532

About 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1-methyl-2H-pyrimidin-4-yl)phenol

2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1-methyl-2H-pyrimidin-4-yl)phenol (PubChem CID 175845532) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1-methyl-2H-pyrimidin-4-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1-methyl-2H-pyrimidin-4-yl)phenol
• PubChem CID: 175845532
• Molecular Formula: C25H31FN6O
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.25
• IUPAC Name: 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1-methyl-2H-pyrimidin-4-yl)phenol
• SMILES: CN1C=CC(c2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)cc2F)=NC1
• InChI: InChI=1S/C25H31FN6O/c1-24-8-9-25(2,30-24)14-16(13-24)32(4)23-6-5-21(28-29-23)18-11-19(26)17(12-22(18)33)20-7-10-31(3)15-27-20/h5-7,10-12,16,30,33H,8-9,13-15H2,1-4H3/t16?,24-,25+
• InChIKey: BSMTVTQWUAJIPV-WTKBLUANSA-N
• XLogP: 3.69
• TPSA: 76.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1-methyl-2H-pyrimidin-4-yl)phenol?

The IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1-methyl-2H-pyrimidin-4-yl)phenol (CID 175845532) is 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1-methyl-2H-pyrimidin-4-yl)phenol.

What is the SMILES notation for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1-methyl-2H-pyrimidin-4-yl)phenol?

The canonical SMILES for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1-methyl-2H-pyrimidin-4-yl)phenol is CN1C=CC(c2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)cc2F)=NC1.

What is the InChIKey of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1-methyl-2H-pyrimidin-4-yl)phenol?

The InChIKey is BSMTVTQWUAJIPV-WTKBLUANSA-N. The full InChI is InChI=1S/C25H31FN6O/c1-24-8-9-25(2,30-24)14-16(13-24)32(4)23-6-5-21(28-29-23)18-11-19(26)17(12-22(18)33)20-7-10-31(3)15-27-20/h5-7,10-12,16,30,33H,8-9,13-15H2,1-4H3/t16?,24-,25+.

What are the key properties of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1-methyl-2H-pyrimidin-4-yl)phenol?

2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1-methyl-2H-pyrimidin-4-yl)phenol has a molecular weight of 450.56 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-4-fluoro-5-(1-methyl-2H-pyrimidin-4-yl)phenol is sourced from PubChem (CID 175845532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).