2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide

C28H39ClN6O3S — CID 3339329

About 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide

2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide (PubChem CID 3339329) has the molecular formula C28H39ClN6O3S and a molecular weight of 575.18 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
• PubChem CID: 3339329
• Molecular Formula: C28H39ClN6O3S
• Molecular Weight: 575.18 g/mol
• Exact Mass: 574.25
• IUPAC Name: 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
• SMILES: COc1cccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)NCCCN4CCCCC4C)n3)CC2C)c1
• InChI: InChI=1S/C28H39ClN6O3S/c1-20-8-4-5-12-33(20)13-7-11-30-26(36)19-39-28-31-24(29)17-25(32-28)34-14-15-35(21(2)18-34)27(37)22-9-6-10-23(16-22)38-3/h6,9-10,16-17,20-21H,4-5,7-8,11-15,18-19H2,1-3H3,(H,30,36)
• InChIKey: JUSVUFIZMIEWRU-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.18
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide (CID 3339329) is 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide.

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

The canonical SMILES for 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide is COc1cccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)NCCCN4CCCCC4C)n3)CC2C)c1.

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

The InChIKey is JUSVUFIZMIEWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN6O3S/c1-20-8-4-5-12-33(20)13-7-11-30-26(36)19-39-28-31-24(29)17-25(32-28)34-14-15-35(21(2)18-34)27(37)22-9-6-10-23(16-22)38-3/h6,9-10,16-17,20-21H,4-5,7-8,11-15,18-19H2,1-3H3,(H,30,36).

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

2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide has a molecular weight of 575.18 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide is sourced from PubChem (CID 3339329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).