4-[[5-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide

C25H35N7O4S2 — CID 58795597

About 4-[[5-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide

4-[[5-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide (PubChem CID 58795597) has the molecular formula C25H35N7O4S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 4-[[5-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 4-[[5-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
• PubChem CID: 58795597
• Molecular Formula: C25H35N7O4S2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.22
• IUPAC Name: 4-[[5-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1scc(Nc2nc3c(nc2N[C@@H](c2cc(C(C)C)co2)C(C)(C)C)=NCN=3)c1O
• InChI: InChI=1S/C25H35N7O4S2/c1-8-32(9-2)38(34,35)24-18(33)16(12-37-24)28-22-23(31-21-20(30-22)26-13-27-21)29-19(25(5,6)7)17-10-15(11-36-17)14(3)4/h10-12,14,19,33H,8-9,13H2,1-7H3,(H,26,28,30)(H,27,29,31)/t19-/m0/s1
• InChIKey: LRIYZMVPENBCFO-IBGZPJMESA-N
• XLogP: 4.14
• TPSA: 145.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	4.14
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 4-[[5-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?

The IUPAC name of 4-[[5-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide (CID 58795597) is 4-[[5-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide.

What is the SMILES notation for 4-[[5-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?

The canonical SMILES for 4-[[5-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide is CCN(CC)S(=O)(=O)c1scc(Nc2nc3c(nc2N[C@@H](c2cc(C(C)C)co2)C(C)(C)C)=NCN=3)c1O.

What is the InChIKey of 4-[[5-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?

The InChIKey is LRIYZMVPENBCFO-IBGZPJMESA-N. The full InChI is InChI=1S/C25H35N7O4S2/c1-8-32(9-2)38(34,35)24-18(33)16(12-37-24)28-22-23(31-21-20(30-22)26-13-27-21)29-19(25(5,6)7)17-10-15(11-36-17)14(3)4/h10-12,14,19,33H,8-9,13H2,1-7H3,(H,26,28,30)(H,27,29,31)/t19-/m0/s1.

What are the key properties of 4-[[5-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide?

4-[[5-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide has a molecular weight of 561.73 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-2H-imidazo[4,5-b]pyrazin-6-yl]amino]-N,N-diethyl-3-hydroxythiophene-2-sulfonamide is sourced from PubChem (CID 58795597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).