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

C21H25N5O3S — CID 122352568

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

N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 122352568) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• PubChem CID: 122352568
• Molecular Formula: C21H25N5O3S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.17
• IUPAC Name: N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• SMILES: Cc1cc(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)nc(N2CCCC2)n1
• InChI: InChI=1S/C21H25N5O3S/c1-14-10-17(24-21(23-14)25-7-2-3-8-25)13-22-30(28,29)18-11-15-4-5-19(27)26-9-6-16(12-18)20(15)26/h10-12,22H,2-9,13H2,1H3
• InChIKey: IKEZNCFFIJGZCZ-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 122352568) is N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

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

The canonical SMILES for N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is Cc1cc(CNS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)nc(N2CCCC2)n1.

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

The InChIKey is IKEZNCFFIJGZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-14-10-17(24-21(23-14)25-7-2-3-8-25)13-22-30(28,29)18-11-15-4-5-19(27)26-9-6-16(12-18)20(15)26/h10-12,22H,2-9,13H2,1H3.

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

N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 427.53 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 122352568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).