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

C23H30ClN7O4S — CID 136659478

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

6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (PubChem CID 136659478) has the molecular formula C23H30ClN7O4S and a molecular weight of 536.06 g/mol. Its IUPAC name is 6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
• PubChem CID: 136659478
• Molecular Formula: C23H30ClN7O4S
• Molecular Weight: 536.06 g/mol
• Exact Mass: 535.18
• IUPAC Name: 6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
• SMILES: Cc1ccc([C@H](Nc2nc3c(nc2Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2O)NCN3)C(C)(C)C)o1
• InChI: InChI=1S/C23H30ClN7O4S/c1-12-7-10-15(35-12)18(23(2,3)4)28-22-21(29-19-20(30-22)26-11-25-19)27-14-9-8-13(24)17(16(14)32)36(33,34)31(5)6/h7-10,18,32H,11H2,1-6H3,(H2,25,27,29)(H2,26,28,30)/t18-/m0/s1
• InChIKey: BQSCRQLGSIPMCA-SFHVURJKSA-N
• XLogP: 4.73
• TPSA: 144.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.06
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (CID 136659478) is 6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is Cc1ccc([C@H](Nc2nc3c(nc2Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2O)NCN3)C(C)(C)C)o1.

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

The InChIKey is BQSCRQLGSIPMCA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30ClN7O4S/c1-12-7-10-15(35-12)18(23(2,3)4)28-22-21(29-19-20(30-22)26-11-25-19)27-14-9-8-13(24)17(16(14)32)36(33,34)31(5)6/h7-10,18,32H,11H2,1-6H3,(H2,25,27,29)(H2,26,28,30)/t18-/m0/s1.

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

6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 536.06 g/mol, XLogP of 4.73, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[5-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2,3-dihydro-1H-imidazo[4,5-b]pyrazin-6-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 136659478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).