2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide

C26H29ClFN5OS — CID 4005524

About 2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide

2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 4005524) has the molecular formula C26H29ClFN5OS and a molecular weight of 514.07 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
• PubChem CID: 4005524
• Molecular Formula: C26H29ClFN5OS
• Molecular Weight: 514.07 g/mol
• Exact Mass: 513.18
• IUPAC Name: 2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
• SMILES: CC(CCc1ccccc1)NC(=O)CSc1nc(Cl)cc(N2CCN(c3ccccc3F)CC2)n1
• InChI: InChI=1S/C26H29ClFN5OS/c1-19(11-12-20-7-3-2-4-8-20)29-25(34)18-35-26-30-23(27)17-24(31-26)33-15-13-32(14-16-33)22-10-6-5-9-21(22)28/h2-10,17,19H,11-16,18H2,1H3,(H,29,34)
• InChIKey: UZRWWECVTBKHJQ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.07
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?

The IUPAC name of 2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide (CID 4005524) is 2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide.

What is the SMILES notation for 2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?

The canonical SMILES for 2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide is CC(CCc1ccccc1)NC(=O)CSc1nc(Cl)cc(N2CCN(c3ccccc3F)CC2)n1.

What is the InChIKey of 2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?

The InChIKey is UZRWWECVTBKHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5OS/c1-19(11-12-20-7-3-2-4-8-20)29-25(34)18-35-26-30-23(27)17-24(31-26)33-15-13-32(14-16-33)22-10-6-5-9-21(22)28/h2-10,17,19H,11-16,18H2,1H3,(H,29,34).

What are the key properties of 2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?

2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 514.07 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 4005524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).