3-methyl-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]imidazole-4-sulfonamide

C20H22N9O2S2+ — CID 173087370

About 3-methyl-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]imidazole-4-sulfonamide

3-methyl-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]imidazole-4-sulfonamide (PubChem CID 173087370) has the molecular formula C20H22N9O2S2+ and a molecular weight of 484.59 g/mol. Its IUPAC name is 3-methyl-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]imidazole-4-sulfonamide.

Molecular Properties

• Compound Name: 3-methyl-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]imidazole-4-sulfonamide
• PubChem CID: 173087370
• Molecular Formula: C20H22N9O2S2+
• Molecular Weight: 484.59 g/mol
• Exact Mass: 484.13
• IUPAC Name: 3-methyl-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]imidazole-4-sulfonamide
• SMILES: Cc1cc(NC2=CN(Sc3ccc(NS(=O)(=O)c4cncn4C)cc3)CC3=NC=C[NH+]23)n[nH]1
• InChI: InChI=1S/C20H21N9O2S2/c1-14-9-17(25-24-14)23-19-12-28(11-18-22-7-8-29(18)19)32-16-5-3-15(4-6-16)26-33(30,31)20-10-21-13-27(20)2/h3-10,12-13,26H,11H2,1-2H3,(H2,23,24,25)/p+1
• InChIKey: OHZPZHXNGFKYMM-UHFFFAOYSA-O
• XLogP: 1.25
• TPSA: 124.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.59
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]imidazole-4-sulfonamide?

The IUPAC name of 3-methyl-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]imidazole-4-sulfonamide (CID 173087370) is 3-methyl-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]imidazole-4-sulfonamide.

What is the SMILES notation for 3-methyl-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]imidazole-4-sulfonamide?

The canonical SMILES for 3-methyl-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]imidazole-4-sulfonamide is Cc1cc(NC2=CN(Sc3ccc(NS(=O)(=O)c4cncn4C)cc3)CC3=NC=C[NH+]23)n[nH]1.

What is the InChIKey of 3-methyl-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]imidazole-4-sulfonamide?

The InChIKey is OHZPZHXNGFKYMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N9O2S2/c1-14-9-17(25-24-14)23-19-12-28(11-18-22-7-8-29(18)19)32-16-5-3-15(4-6-16)26-33(30,31)20-10-21-13-27(20)2/h3-10,12-13,26H,11H2,1-2H3,(H2,23,24,25)/p+1.

What are the key properties of 3-methyl-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]imidazole-4-sulfonamide?

3-methyl-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]imidazole-4-sulfonamide has a molecular weight of 484.59 g/mol, XLogP of 1.25, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[4-[[5-[(5-methyl-1H-pyrazol-3-yl)amino]-4,8-dihydroimidazo[1,2-a]pyrazin-4-ium-7-yl]sulfanyl]phenyl]imidazole-4-sulfonamide is sourced from PubChem (CID 173087370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).