N-(2-methoxyethyl)-4-[[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide

C20H21N7O4S — CID 6539043

IUPACN-(2-methoxyethyl)-4-[[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccc(OC)nn34)n2)cc1
InChIInChI=1S/C20H21N7O4S/c1-30-12-11-23-32(28,29)15-5-3-14(4-6-15)24-20-21-10-9-16(25-20)17-13-22-18-7-8-19(31-2)26-27(17)18/h3-10,13,23H,11-12H2,1-2H3,(H,21,24,25)
InChIKeyCYWMSXAOGHNTKV-UHFFFAOYSA-N
MW455.50 g/mol
LogP1.86
Rot. Bonds9

About N-(2-methoxyethyl)-4-[[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide

N-(2-methoxyethyl)-4-[[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 6539043) has the molecular formula C20H21N7O4S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID6539043
Molecular FormulaC20H21N7O4S
Molecular Weight455.50 g/mol
Exact Mass455.14
IUPAC NameN-(2-methoxyethyl)-4-[[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccc(OC)nn34)n2)cc1
InChIInChI=1S/C20H21N7O4S/c1-30-12-11-23-32(28,29)15-5-3-14(4-6-15)24-20-21-10-9-16(25-20)17-13-22-18-7-8-19(31-2)26-27(17)18/h3-10,13,23H,11-12H2,1-2H3,(H,21,24,25)
InChIKeyCYWMSXAOGHNTKV-UHFFFAOYSA-N
XLogP1.86
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 N-(2-methoxyethyl)-4-[[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-4-[[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 6539043) is N-(2-methoxyethyl)-4-[[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide is COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccc(OC)nn34)n2)cc1.
What is the InChIKey of N-(2-methoxyethyl)-4-[[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is CYWMSXAOGHNTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4S/c1-30-12-11-23-32(28,29)15-5-3-14(4-6-15)24-20-21-10-9-16(25-20)17-13-22-18-7-8-19(31-2)26-27(17)18/h3-10,13,23H,11-12H2,1-2H3,(H,21,24,25).
What are the key properties of N-(2-methoxyethyl)-4-[[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
N-(2-methoxyethyl)-4-[[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 455.50 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 6539043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).