N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine

C28H32F2N6O3S — CID 123755248

About N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine

N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine (PubChem CID 123755248) has the molecular formula C28H32F2N6O3S and a molecular weight of 570.67 g/mol. Its IUPAC name is N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

• Compound Name: N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine
• PubChem CID: 123755248
• Molecular Formula: C28H32F2N6O3S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.22
• IUPAC Name: N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine
• SMILES: Cc1cc(F)c(-c2ccc3cnc(Nc4cnccc4C4CC(C)C(OCCS(C)(=O)=O)C(N)C4)n3n2)c(F)c1
• InChI: InChI=1S/C28H32F2N6O3S/c1-16-10-21(29)26(22(30)11-16)24-5-4-19-14-33-28(36(19)35-24)34-25-15-32-7-6-20(25)18-12-17(2)27(23(31)13-18)39-8-9-40(3,37)38/h4-7,10-11,14-15,17-18,23,27H,8-9,12-13,31H2,1-3H3,(H,33,34)
• InChIKey: WIADOUQYMVQIKT-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 124.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine?

The IUPAC name of N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine (CID 123755248) is N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine.

What is the SMILES notation for N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine?

The canonical SMILES for N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine is Cc1cc(F)c(-c2ccc3cnc(Nc4cnccc4C4CC(C)C(OCCS(C)(=O)=O)C(N)C4)n3n2)c(F)c1.

What is the InChIKey of N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine?

The InChIKey is WIADOUQYMVQIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O3S/c1-16-10-21(29)26(22(30)11-16)24-5-4-19-14-33-28(36(19)35-24)34-25-15-32-7-6-20(25)18-12-17(2)27(23(31)13-18)39-8-9-40(3,37)38/h4-7,10-11,14-15,17-18,23,27H,8-9,12-13,31H2,1-3H3,(H,33,34).

What are the key properties of N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine?

N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 570.67 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-amino-5-methyl-4-(2-methylsulfonylethoxy)cyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-4-methylphenyl)imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 123755248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).