11-oxo-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C21H26N6O3S — CID 122327739

About 11-oxo-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

11-oxo-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 122327739) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 11-oxo-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

• Compound Name: 11-oxo-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• PubChem CID: 122327739
• Molecular Formula: C21H26N6O3S
• Molecular Weight: 442.55 g/mol
• Exact Mass: 442.18
• IUPAC Name: 11-oxo-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• SMILES: O=C1CCc2cc(S(=O)(=O)NCCNc3cc(N4CCCC4)ncn3)cc3c2N1CC3
• InChI: InChI=1S/C21H26N6O3S/c28-20-4-3-15-11-17(12-16-5-10-27(20)21(15)16)31(29,30)25-7-6-22-18-13-19(24-14-23-18)26-8-1-2-9-26/h11-14,25H,1-10H2,(H,22,23,24)
• InChIKey: TUEQFUJOJNYFLL-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.55
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-oxo-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The IUPAC name of 11-oxo-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 122327739) is 11-oxo-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

What is the SMILES notation for 11-oxo-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The canonical SMILES for 11-oxo-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is O=C1CCc2cc(S(=O)(=O)NCCNc3cc(N4CCCC4)ncn3)cc3c2N1CC3.

What is the InChIKey of 11-oxo-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The InChIKey is TUEQFUJOJNYFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c28-20-4-3-15-11-17(12-16-5-10-27(20)21(15)16)31(29,30)25-7-6-22-18-13-19(24-14-23-18)26-8-1-2-9-26/h11-14,25H,1-10H2,(H,22,23,24).

What are the key properties of 11-oxo-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

11-oxo-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 442.55 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-oxo-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 122327739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).