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

C26H37ClN6O2S — CID 3269136

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

2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide (PubChem CID 3269136) has the molecular formula C26H37ClN6O2S and a molecular weight of 533.14 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
• PubChem CID: 3269136
• Molecular Formula: C26H37ClN6O2S
• Molecular Weight: 533.14 g/mol
• Exact Mass: 532.24
• IUPAC Name: 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
• SMILES: COc1ccc(N2CCN(c3cc(Cl)nc(SCC(=O)NCCCN4CCCCC4C)n3)CC2)cc1
• InChI: InChI=1S/C26H37ClN6O2S/c1-20-6-3-4-12-31(20)13-5-11-28-25(34)19-36-26-29-23(27)18-24(30-26)33-16-14-32(15-17-33)21-7-9-22(35-2)10-8-21/h7-10,18,20H,3-6,11-17,19H2,1-2H3,(H,28,34)
• InChIKey: VJIIFCWJSNGNIU-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.14
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide (CID 3269136) is 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-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-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide?

The canonical SMILES for 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide is COc1ccc(N2CCN(c3cc(Cl)nc(SCC(=O)NCCCN4CCCCC4C)n3)CC2)cc1.

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

The InChIKey is VJIIFCWJSNGNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN6O2S/c1-20-6-3-4-12-31(20)13-5-11-28-25(34)19-36-26-29-23(27)18-24(30-26)33-16-14-32(15-17-33)21-7-9-22(35-2)10-8-21/h7-10,18,20H,3-6,11-17,19H2,1-2H3,(H,28,34).

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

2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide has a molecular weight of 533.14 g/mol, XLogP of 3.94, 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-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide is sourced from PubChem (CID 3269136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).