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

C21H29N7O4S2 — CID 91248496

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

N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide (PubChem CID 91248496) has the molecular formula C21H29N7O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide
• PubChem CID: 91248496
• Molecular Formula: C21H29N7O4S2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.17
• IUPAC Name: N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide
• SMILES: CC[C@@H](Nc1nc2c(nc1Nc1csc(S(=O)(=O)N(CC)CC)c1O)NCN2)c1ccc(C)o1
• InChI: InChI=1S/C21H29N7O4S2/c1-5-13(15-9-8-12(4)32-15)24-19-20(27-18-17(26-19)22-11-23-18)25-14-10-33-21(16(14)29)34(30,31)28(6-2)7-3/h8-10,13,29H,5-7,11H2,1-4H3,(H2,22,24,26)(H2,23,25,27)/t13-/m1/s1
• InChIKey: HPEJTEVHRUSNOZ-CYBMUJFWSA-N
• XLogP: 4.28
• TPSA: 144.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	5
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)-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide?

The IUPAC name of N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide (CID 91248496) is N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-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)-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide?

The canonical SMILES for N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide is CC[C@@H](Nc1nc2c(nc1Nc1csc(S(=O)(=O)N(CC)CC)c1O)NCN2)c1ccc(C)o1.

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

The InChIKey is HPEJTEVHRUSNOZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H29N7O4S2/c1-5-13(15-9-8-12(4)32-15)24-19-20(27-18-17(26-19)22-11-23-18)25-14-10-33-21(16(14)29)34(30,31)28(6-2)7-3/h8-10,13,29H,5-7,11H2,1-4H3,(H2,22,24,26)(H2,23,25,27)/t13-/m1/s1.

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

N,N-diethyl-3-hydroxy-4-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide has a molecular weight of 507.64 g/mol, XLogP of 4.28, 10 rotatable bonds, 5 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)-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]thiophene-2-sulfonamide is sourced from PubChem (CID 91248496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).