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

C20H19ClN6O3S — CID 6539030

IUPAC4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cc1
InChIInChI=1S/C20H19ClN6O3S/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)
InChIKeyNPPFDXWLDXFLDU-UHFFFAOYSA-N
MW458.93 g/mol
LogP3.11
Rot. Bonds8

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

4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 6539030) has the molecular formula C20H19ClN6O3S and a molecular weight of 458.93 g/mol. Its IUPAC name is 4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID6539030
Molecular FormulaC20H19ClN6O3S
Molecular Weight458.93 g/mol
Exact Mass458.09
IUPAC Name4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cc1
InChIInChI=1S/C20H19ClN6O3S/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)
InChIKeyNPPFDXWLDXFLDU-UHFFFAOYSA-N
XLogP3.11
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide (CID 6539030) is 4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1ccc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cc1.
What is the InChIKey of 4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is NPPFDXWLDXFLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O3S/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-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide?
4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 458.93 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 6539030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).