4-[(5-bromo-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide

C20H19BrN6O3S — CID 6539031

IUPAC4-[(5-bromo-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2ncc(Br)c(-c3cnc4ccccn34)n2)cc1
InChIInChI=1S/C20H19BrN6O3S/c1-30-11-9-24-31(28,29)15-7-5-14(6-8-15)25-20-23-12-16(21)19(26-20)17-13-22-18-4-2-3-10-27(17)18/h2-8,10,12-13,24H,9,11H2,1H3,(H,23,25,26)
InChIKeyUZJYCYQPNHWZHV-UHFFFAOYSA-N
MW503.38 g/mol
LogP3.22
Rot. Bonds8

About 4-[(5-bromo-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide

4-[(5-bromo-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 6539031) has the molecular formula C20H19BrN6O3S and a molecular weight of 503.38 g/mol. Its IUPAC name is 4-[(5-bromo-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(5-bromo-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID6539031
Molecular FormulaC20H19BrN6O3S
Molecular Weight503.38 g/mol
Exact Mass502.04
IUPAC Name4-[(5-bromo-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2ncc(Br)c(-c3cnc4ccccn34)n2)cc1
InChIInChI=1S/C20H19BrN6O3S/c1-30-11-9-24-31(28,29)15-7-5-14(6-8-15)25-20-23-12-16(21)19(26-20)17-13-22-18-4-2-3-10-27(17)18/h2-8,10,12-13,24H,9,11H2,1H3,(H,23,25,26)
InChIKeyUZJYCYQPNHWZHV-UHFFFAOYSA-N
XLogP3.22
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

DB-02197
CID 5288527
N-(2-Methoxyethyl)-4-((4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-YL)pyrimidin-2-YL)amino)benzenesulfonamide
CID 24963033
3-[(5-Bromo-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)amino]-N-Methyl-4-(Morpholin-4-Yl)benzenesulfonamide
CID 70648683
Sulfonamide deriv. 3c
CID 6539026
N-(2-(dimethylamino)ethyl)-4-((4-(imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-yl)amino)benzene-1-sulfonamide
CID 6539027
Imidazo[1,2-b]pyridazine deriv. 2b
CID 6539038
Imidazo[1,2-b]pyridazine deriv. 2c
CID 6539039
2-[4-(N-(3-Dimethylaminopropyl)sulphamoyl)anilino]-
CID 5288595
4-[(4-{2-Methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzene-1-sulfonamide
CID 6539011
Sulfonamide deriv. 3a
CID 6539024
Sulfonamide deriv. 3b
CID 6539025
Sulfonamide deriv. 3e
CID 6539028

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 4-[(5-bromo-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide (CID 6539031) is 4-[(5-bromo-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(5-bromo-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[(5-bromo-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1ccc(Nc2ncc(Br)c(-c3cnc4ccccn34)n2)cc1.
What is the InChIKey of 4-[(5-bromo-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is UZJYCYQPNHWZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6O3S/c1-30-11-9-24-31(28,29)15-7-5-14(6-8-15)25-20-23-12-16(21)19(26-20)17-13-22-18-4-2-3-10-27(17)18/h2-8,10,12-13,24H,9,11H2,1H3,(H,23,25,26).
What are the key properties of 4-[(5-bromo-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide?
4-[(5-bromo-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 503.38 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 6539031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).