N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide

C22H25N7O2S — CID 6539028

IUPACN-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1
InChIInChI=1S/C22H25N7O2S/c1-28(2)14-5-12-25-32(30,31)18-9-7-17(8-10-18)26-22-23-13-11-19(27-22)20-16-24-21-6-3-4-15-29(20)21/h3-4,6-11,13,15-16,25H,5,12,14H2,1-2H3,(H,23,26,27)
InChIKeyWVRQXMMOQUSLPJ-UHFFFAOYSA-N
MW451.56 g/mol
LogP2.76
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide

N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide (PubChem CID 6539028) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
PubChem CID6539028
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC NameN-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1
InChIInChI=1S/C22H25N7O2S/c1-28(2)14-5-12-25-32(30,31)18-9-7-17(8-10-18)26-22-23-13-11-19(27-22)20-16-24-21-6-3-4-15-29(20)21/h3-4,6-11,13,15-16,25H,5,12,14H2,1-2H3,(H,23,26,27)
InChIKeyWVRQXMMOQUSLPJ-UHFFFAOYSA-N
XLogP2.76
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.76
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 N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide (CID 6539028) is N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide is CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide?
The InChIKey is WVRQXMMOQUSLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-28(2)14-5-12-25-32(30,31)18-9-7-17(8-10-18)26-22-23-13-11-19(27-22)20-16-24-21-6-3-4-15-29(20)21/h3-4,6-11,13,15-16,25H,5,12,14H2,1-2H3,(H,23,26,27).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide?
N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide has a molecular weight of 451.56 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 6539028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).