N-[2-[2-[5-(3-benzylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

C31H36ClN7O3S — CID 123300515

About N-[2-[2-[5-(3-benzylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

N-[2-[2-[5-(3-benzylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 123300515) has the molecular formula C31H36ClN7O3S and a molecular weight of 622.20 g/mol. Its IUPAC name is N-[2-[2-[5-(3-benzylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-(3-benzylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
• PubChem CID: 123300515
• Molecular Formula: C31H36ClN7O3S
• Molecular Weight: 622.20 g/mol
• Exact Mass: 621.23
• IUPAC Name: N-[2-[2-[5-(3-benzylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
• SMILES: Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCNC(Cc2ccccc2)C1
• InChI: InChI=1S/C31H36ClN7O3S/c1-21-19-39-29(34-30(21)37-15-13-33-24(20-37)16-22-8-4-3-5-9-22)18-27(35-39)28-10-6-7-14-38(28)31(40)25-17-23(32)11-12-26(25)36-43(2,41)42/h3-5,8-9,11-12,17-19,24,28,33,36H,6-7,10,13-16,20H2,1-2H3
• InChIKey: RFNUSWITVDYQIL-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 111.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.20
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-(3-benzylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?

The IUPAC name of N-[2-[2-[5-(3-benzylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 123300515) is N-[2-[2-[5-(3-benzylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[2-[5-(3-benzylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?

The canonical SMILES for N-[2-[2-[5-(3-benzylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCNC(Cc2ccccc2)C1.

What is the InChIKey of N-[2-[2-[5-(3-benzylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?

The InChIKey is RFNUSWITVDYQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN7O3S/c1-21-19-39-29(34-30(21)37-15-13-33-24(20-37)16-22-8-4-3-5-9-22)18-27(35-39)28-10-6-7-14-38(28)31(40)25-17-23(32)11-12-26(25)36-43(2,41)42/h3-5,8-9,11-12,17-19,24,28,33,36H,6-7,10,13-16,20H2,1-2H3.

What are the key properties of N-[2-[2-[5-(3-benzylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?

N-[2-[2-[5-(3-benzylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 622.20 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-(3-benzylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 123300515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).