6-N-cyclopentyl-3-ethyl-8-N-[(2-methylpropan-2-yl)oxymethyl]-8-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazine-6,8-diamine

C21H32F3N5O — CID 123797183

About 6-N-cyclopentyl-3-ethyl-8-N-[(2-methylpropan-2-yl)oxymethyl]-8-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazine-6,8-diamine

6-N-cyclopentyl-3-ethyl-8-N-[(2-methylpropan-2-yl)oxymethyl]-8-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazine-6,8-diamine (PubChem CID 123797183) has the molecular formula C21H32F3N5O and a molecular weight of 427.52 g/mol. Its IUPAC name is 6-N-cyclopentyl-3-ethyl-8-N-[(2-methylpropan-2-yl)oxymethyl]-8-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazine-6,8-diamine.

Molecular Properties

• Compound Name: 6-N-cyclopentyl-3-ethyl-8-N-[(2-methylpropan-2-yl)oxymethyl]-8-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazine-6,8-diamine
• PubChem CID: 123797183
• Molecular Formula: C21H32F3N5O
• Molecular Weight: 427.52 g/mol
• Exact Mass: 427.26
• IUPAC Name: 6-N-cyclopentyl-3-ethyl-8-N-[(2-methylpropan-2-yl)oxymethyl]-8-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazine-6,8-diamine
• SMILES: CCc1cnc2c(N(CCC(F)(F)F)COC(C)(C)C)cc(NC3CCCC3)nn12
• InChI: InChI=1S/C21H32F3N5O/c1-5-16-13-25-19-17(12-18(27-29(16)19)26-15-8-6-7-9-15)28(11-10-21(22,23)24)14-30-20(2,3)4/h12-13,15H,5-11,14H2,1-4H3,(H,26,27)
• InChIKey: NUEQJXXGRIPODA-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 54.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.52
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-cyclopentyl-3-ethyl-8-N-[(2-methylpropan-2-yl)oxymethyl]-8-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazine-6,8-diamine?

The IUPAC name of 6-N-cyclopentyl-3-ethyl-8-N-[(2-methylpropan-2-yl)oxymethyl]-8-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazine-6,8-diamine (CID 123797183) is 6-N-cyclopentyl-3-ethyl-8-N-[(2-methylpropan-2-yl)oxymethyl]-8-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazine-6,8-diamine.

What is the SMILES notation for 6-N-cyclopentyl-3-ethyl-8-N-[(2-methylpropan-2-yl)oxymethyl]-8-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazine-6,8-diamine?

The canonical SMILES for 6-N-cyclopentyl-3-ethyl-8-N-[(2-methylpropan-2-yl)oxymethyl]-8-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazine-6,8-diamine is CCc1cnc2c(N(CCC(F)(F)F)COC(C)(C)C)cc(NC3CCCC3)nn12.

What is the InChIKey of 6-N-cyclopentyl-3-ethyl-8-N-[(2-methylpropan-2-yl)oxymethyl]-8-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazine-6,8-diamine?

The InChIKey is NUEQJXXGRIPODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O/c1-5-16-13-25-19-17(12-18(27-29(16)19)26-15-8-6-7-9-15)28(11-10-21(22,23)24)14-30-20(2,3)4/h12-13,15H,5-11,14H2,1-4H3,(H,26,27).

What are the key properties of 6-N-cyclopentyl-3-ethyl-8-N-[(2-methylpropan-2-yl)oxymethyl]-8-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazine-6,8-diamine?

6-N-cyclopentyl-3-ethyl-8-N-[(2-methylpropan-2-yl)oxymethyl]-8-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazine-6,8-diamine has a molecular weight of 427.52 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-cyclopentyl-3-ethyl-8-N-[(2-methylpropan-2-yl)oxymethyl]-8-N-(3,3,3-trifluoropropyl)imidazo[1,2-b]pyridazine-6,8-diamine is sourced from PubChem (CID 123797183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).