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

C20H21N7O3S — CID 6539044

IUPACN-(2-methoxyethyl)-4-[[4-(2-methylimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2nccc(-c3c(C)nc4cccnn34)n2)cc1
InChIInChI=1S/C20H21N7O3S/c1-14-19(27-18(24-14)4-3-10-22-27)17-9-11-21-20(26-17)25-15-5-7-16(8-6-15)31(28,29)23-12-13-30-2/h3-11,23H,12-13H2,1-2H3,(H,21,25,26)
InChIKeyUNSSDJPTUJYTGI-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.16
Rot. Bonds8

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

N-(2-methoxyethyl)-4-[[4-(2-methylimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 6539044) has the molecular formula C20H21N7O3S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[[4-(2-methylimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[[4-(2-methylimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID6539044
Molecular FormulaC20H21N7O3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC NameN-(2-methoxyethyl)-4-[[4-(2-methylimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2nccc(-c3c(C)nc4cccnn34)n2)cc1
InChIInChI=1S/C20H21N7O3S/c1-14-19(27-18(24-14)4-3-10-22-27)17-9-11-21-20(26-17)25-15-5-7-16(8-6-15)31(28,29)23-12-13-30-2/h3-11,23H,12-13H2,1-2H3,(H,21,25,26)
InChIKeyUNSSDJPTUJYTGI-UHFFFAOYSA-N
XLogP2.16
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.16
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 N-(2-methoxyethyl)-4-[[4-(2-methylimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-4-[[4-(2-methylimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 6539044) is N-(2-methoxyethyl)-4-[[4-(2-methylimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[[4-(2-methylimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[[4-(2-methylimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide is COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3c(C)nc4cccnn34)n2)cc1.
What is the InChIKey of N-(2-methoxyethyl)-4-[[4-(2-methylimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is UNSSDJPTUJYTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3S/c1-14-19(27-18(24-14)4-3-10-22-27)17-9-11-21-20(26-17)25-15-5-7-16(8-6-15)31(28,29)23-12-13-30-2/h3-11,23H,12-13H2,1-2H3,(H,21,25,26).
What are the key properties of N-(2-methoxyethyl)-4-[[4-(2-methylimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
N-(2-methoxyethyl)-4-[[4-(2-methylimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 439.50 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[[4-(2-methylimidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 6539044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).