N-[[1-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide

C₂₄H₂₇BrN₆O₂S — CID 90939764

About N-[[1-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide

N-[[1-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide (PubChem CID 90939764) has the molecular formula C₂₄H₂₇BrN₆O₂S and a molecular weight of 543.49 g/mol. Its IUPAC name is N-[[1-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[1-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide
• PubChem CID: 90939764
• Molecular Formula: C₂₄H₂₇BrN₆O₂S
• Molecular Weight: 543.49 g/mol
• Exact Mass: 542.11
• IUPAC Name: N-[[1-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide
• SMILES: CCc1c(Br)c(N2CCC(CNS(C)(=O)=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C24H27BrN6O2S/c1-3-21-22(25)24(30-10-8-16(9-11-30)13-28-34(2,32)33)29-23-19(15-27-31(21)23)18-12-17-6-4-5-7-20(17)26-14-18/h4-7,12,14-16,28H,3,8-11,13H2,1-2H3
• InChIKey: NIDYDJWEKHKSJB-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 92.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[1-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[1-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide (CID 90939764) is N-[[1-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[1-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[1-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide is CCc1c(Br)c(N2CCC(CNS(C)(=O)=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of N-[[1-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide?

The InChIKey is NIDYDJWEKHKSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN6O2S/c1-3-21-22(25)24(30-10-8-16(9-11-30)13-28-34(2,32)33)29-23-19(15-27-31(21)23)18-12-17-6-4-5-7-20(17)26-14-18/h4-7,12,14-16,28H,3,8-11,13H2,1-2H3.

What are the key properties of N-[[1-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide?

N-[[1-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide has a molecular weight of 543.49 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(6-bromo-7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 90939764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90939764 — identifiers, structure, computed properties (public domain)

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