2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide

C27H37ClN6O2S — CID 3975757

About 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide

2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide (PubChem CID 3975757) has the molecular formula C27H37ClN6O2S and a molecular weight of 545.15 g/mol. Its IUPAC name is 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
• PubChem CID: 3975757
• Molecular Formula: C27H37ClN6O2S
• Molecular Weight: 545.15 g/mol
• Exact Mass: 544.24
• IUPAC Name: 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
• SMILES: CC1CCCCN1CCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)c3ccccc3)C(C)C2)n1
• InChI: InChI=1S/C27H37ClN6O2S/c1-20-9-6-7-13-32(20)14-8-12-29-25(35)19-37-27-30-23(28)17-24(31-27)33-15-16-34(21(2)18-33)26(36)22-10-4-3-5-11-22/h3-5,10-11,17,20-21H,6-9,12-16,18-19H2,1-2H3,(H,29,35)
• InChIKey: CQQYXWFOKNLDDX-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.15
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide?

The IUPAC name of 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide (CID 3975757) is 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide.

What is the SMILES notation for 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide?

The canonical SMILES for 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide is CC1CCCCN1CCCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)c3ccccc3)C(C)C2)n1.

What is the InChIKey of 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide?

The InChIKey is CQQYXWFOKNLDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN6O2S/c1-20-9-6-7-13-32(20)14-8-12-29-25(35)19-37-27-30-23(28)17-24(31-27)33-15-16-34(21(2)18-33)26(36)22-10-4-3-5-11-22/h3-5,10-11,17,20-21H,6-9,12-16,18-19H2,1-2H3,(H,29,35).

What are the key properties of 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide?

2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide has a molecular weight of 545.15 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide is sourced from PubChem (CID 3975757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).