N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide

C22H29N7O4S2 — CID 58795569

About N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide

N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide (PubChem CID 58795569) has the molecular formula C22H29N7O4S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide
• PubChem CID: 58795569
• Molecular Formula: C22H29N7O4S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.17
• IUPAC Name: N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1scc(Nc2nc3c(nc2N[C@@H](c2ccc(C)o2)C(C)C)=NCN=3)c1O
• InChI: InChI=1S/C22H29N7O4S2/c1-6-29(7-2)35(31,32)22-17(30)14(10-34-22)25-20-21(28-19-18(27-20)23-11-24-19)26-16(12(3)4)15-9-8-13(5)33-15/h8-10,12,16,30H,6-7,11H2,1-5H3,(H,23,25,27)(H,24,26,28)/t16-/m1/s1
• InChIKey: RZOGJXSEOBRFQR-MRXNPFEDSA-N
• XLogP: 2.94
• TPSA: 145.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide?

The IUPAC name of N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide (CID 58795569) is N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide.

What is the SMILES notation for N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide?

The canonical SMILES for N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide is CCN(CC)S(=O)(=O)c1scc(Nc2nc3c(nc2N[C@@H](c2ccc(C)o2)C(C)C)=NCN=3)c1O.

What is the InChIKey of N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide?

The InChIKey is RZOGJXSEOBRFQR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N7O4S2/c1-6-29(7-2)35(31,32)22-17(30)14(10-34-22)25-20-21(28-19-18(27-20)23-11-24-19)26-16(12(3)4)15-9-8-13(5)33-15/h8-10,12,16,30H,6-7,11H2,1-5H3,(H,23,25,27)(H,24,26,28)/t16-/m1/s1.

What are the key properties of N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide?

N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide has a molecular weight of 519.65 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide is sourced from PubChem (CID 58795569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).