4-[(5-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide

C19H19N7O3S — CID 155566560

IUPAC4-[(5-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2ncc(-c3cnc4cccnn34)cn2)cc1
InChIInChI=1S/C19H19N7O3S/c1-29-10-9-24-30(27,28)16-6-4-15(5-7-16)25-19-21-11-14(12-22-19)17-13-20-18-3-2-8-23-26(17)18/h2-8,11-13,24H,9-10H2,1H3,(H,21,22,25)
InChIKeyNVXCHWIKSUXHPJ-UHFFFAOYSA-N
MW425.47 g/mol
LogP1.85
Rot. Bonds8

About 4-[(5-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide

4-[(5-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 155566560) has the molecular formula C19H19N7O3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-[(5-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(5-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID155566560
Molecular FormulaC19H19N7O3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name4-[(5-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2ncc(-c3cnc4cccnn34)cn2)cc1
InChIInChI=1S/C19H19N7O3S/c1-29-10-9-24-30(27,28)16-6-4-15(5-7-16)25-19-21-11-14(12-22-19)17-13-20-18-3-2-8-23-26(17)18/h2-8,11-13,24H,9-10H2,1H3,(H,21,22,25)
InChIKeyNVXCHWIKSUXHPJ-UHFFFAOYSA-N
XLogP1.85
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 4-[(5-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide (CID 155566560) is 4-[(5-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(5-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[(5-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1ccc(Nc2ncc(-c3cnc4cccnn34)cn2)cc1.
What is the InChIKey of 4-[(5-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is NVXCHWIKSUXHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3S/c1-29-10-9-24-30(27,28)16-6-4-15(5-7-16)25-19-21-11-14(12-22-19)17-13-20-18-3-2-8-23-26(17)18/h2-8,11-13,24H,9-10H2,1H3,(H,21,22,25).
What are the key properties of 4-[(5-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide?
4-[(5-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 425.47 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 155566560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).