N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-bromophenyl]methanesulfonamide

C26H32BrN7O4S — CID 56598504

About N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-bromophenyl]methanesulfonamide

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-bromophenyl]methanesulfonamide (PubChem CID 56598504) has the molecular formula C26H32BrN7O4S and a molecular weight of 618.56 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-bromophenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-bromophenyl]methanesulfonamide
• PubChem CID: 56598504
• Molecular Formula: C26H32BrN7O4S
• Molecular Weight: 618.56 g/mol
• Exact Mass: 617.14
• IUPAC Name: N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-bromophenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(Br)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCOCC3)n2n1
• InChI: InChI=1S/C26H32BrN7O4S/c1-39(36,37)30-20-7-6-18(27)15-19(20)26(35)33-10-3-2-5-22(33)21-16-24-28-23(31-8-4-9-31)17-25(34(24)29-21)32-11-13-38-14-12-32/h6-7,15-17,22,30H,2-5,8-14H2,1H3/t22-/m0/s1
• InChIKey: JUVMDYBWLVCBAV-QFIPXVFZSA-N
• XLogP: 3.28
• TPSA: 112.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.56
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-bromophenyl]methanesulfonamide?

The IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-bromophenyl]methanesulfonamide (CID 56598504) is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-bromophenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-bromophenyl]methanesulfonamide?

The canonical SMILES for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-bromophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Br)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCOCC3)n2n1.

What is the InChIKey of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-bromophenyl]methanesulfonamide?

The InChIKey is JUVMDYBWLVCBAV-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32BrN7O4S/c1-39(36,37)30-20-7-6-18(27)15-19(20)26(35)33-10-3-2-5-22(33)21-16-24-28-23(31-8-4-9-31)17-25(34(24)29-21)32-11-13-38-14-12-32/h6-7,15-17,22,30H,2-5,8-14H2,1H3/t22-/m0/s1.

What are the key properties of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-bromophenyl]methanesulfonamide?

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-bromophenyl]methanesulfonamide has a molecular weight of 618.56 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-bromophenyl]methanesulfonamide is sourced from PubChem (CID 56598504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).