N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(diazinan-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

C26H33ClN8O3S — CID 58029782

About N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(diazinan-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(diazinan-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 58029782) has the molecular formula C26H33ClN8O3S and a molecular weight of 573.12 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(diazinan-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(diazinan-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
• PubChem CID: 58029782
• Molecular Formula: C26H33ClN8O3S
• Molecular Weight: 573.12 g/mol
• Exact Mass: 572.21
• IUPAC Name: N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(diazinan-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCCCN3)n2n1
• InChI: InChI=1S/C26H33ClN8O3S/c1-39(37,38)31-20-9-8-18(27)15-19(20)26(36)33-13-4-2-7-22(33)21-16-24-29-23(32-11-6-12-32)17-25(35(24)30-21)34-14-5-3-10-28-34/h8-9,15-17,22,28,31H,2-7,10-14H2,1H3/t22-/m0/s1
• InChIKey: ABTJQCUIEFTCIW-QFIPXVFZSA-N
• XLogP: 3.44
• TPSA: 115.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.12
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(diazinan-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 58029782) is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(diazinan-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

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

The canonical SMILES for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(diazinan-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCCCN3)n2n1.

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

The InChIKey is ABTJQCUIEFTCIW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33ClN8O3S/c1-39(37,38)31-20-9-8-18(27)15-19(20)26(36)33-13-4-2-7-22(33)21-16-24-29-23(32-11-6-12-32)17-25(35(24)30-21)34-14-5-3-10-28-34/h8-9,15-17,22,28,31H,2-7,10-14H2,1H3/t22-/m0/s1.

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

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(diazinan-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 573.12 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 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-(diazinan-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 58029782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).