4-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidine

C66H61N15S5 — CID 101187316

About 4-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidine

4-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidine (PubChem CID 101187316) has the molecular formula C66H61N15S5 and a molecular weight of 1224.65 g/mol. Its IUPAC name is 4-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidine
• PubChem CID: 101187316
• Molecular Formula: C66H61N15S5
• Molecular Weight: 1224.65 g/mol
• Exact Mass: 1223.38
• IUPAC Name: 4-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidine
• SMILES: CCCSc1cc(-c2ccccn2)nc(-c2cc(-c3cc(SCCC)cc(-c4cc(-c5cc(SCCC)cc(-c6cc(-c7cc(SCCC)cc(-c8cc(-c9cc(SCCC)cc(-c%10ccccn%10)n9)ncn8)n7)ncn6)n5)ncn4)n3)ncn2)c1
• InChI: InChI=1S/C66H61N15S5/c1-6-19-82-42-24-57(47-15-11-13-17-67-47)77-59(26-42)49-34-51(71-38-69-49)61-28-44(84-21-8-3)30-63(79-61)53-36-55(75-40-73-53)65-32-46(86-23-10-5)33-66(81-65)56-37-54(74-41-76-56)64-31-45(85-22-9-4)29-62(80-64)52-35-50(70-39-72-52)60-27-43(83-20-7-2)25-58(78-60)48-16-12-14-18-68-48/h11-18,24-41H,6-10,19-23H2,1-5H3
• InChIKey: KUNKJJZHNIPVKB-UHFFFAOYSA-N
• XLogP: 16.79
• TPSA: 193.35 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.65
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidine?

The IUPAC name of 4-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidine (CID 101187316) is 4-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidine.

What is the SMILES notation for 4-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidine?

The canonical SMILES for 4-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidine is CCCSc1cc(-c2ccccn2)nc(-c2cc(-c3cc(SCCC)cc(-c4cc(-c5cc(SCCC)cc(-c6cc(-c7cc(SCCC)cc(-c8cc(-c9cc(SCCC)cc(-c%10ccccn%10)n9)ncn8)n7)ncn6)n5)ncn4)n3)ncn2)c1.

What is the InChIKey of 4-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidine?

The InChIKey is KUNKJJZHNIPVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H61N15S5/c1-6-19-82-42-24-57(47-15-11-13-17-67-47)77-59(26-42)49-34-51(71-38-69-49)61-28-44(84-21-8-3)30-63(79-61)53-36-55(75-40-73-53)65-32-46(86-23-10-5)33-66(81-65)56-37-54(74-41-76-56)64-31-45(85-22-9-4)29-62(80-64)52-35-50(70-39-72-52)60-27-43(83-20-7-2)25-58(78-60)48-16-12-14-18-68-48/h11-18,24-41H,6-10,19-23H2,1-5H3.

What are the key properties of 4-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidine?

4-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidine has a molecular weight of 1224.65 g/mol, XLogP of 16.79, 25 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-[4-propylsulfanyl-6-[6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidine is sourced from PubChem (CID 101187316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).