2-propan-2-ylsulfanyl-8-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine

C25H25F6N5S2 — CID 143545524

About 2-propan-2-ylsulfanyl-8-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine

2-propan-2-ylsulfanyl-8-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine (PubChem CID 143545524) has the molecular formula C25H25F6N5S2 and a molecular weight of 573.63 g/mol. Its IUPAC name is 2-propan-2-ylsulfanyl-8-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine.

Molecular Properties

• Compound Name: 2-propan-2-ylsulfanyl-8-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine
• PubChem CID: 143545524
• Molecular Formula: C25H25F6N5S2
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.15
• IUPAC Name: 2-propan-2-ylsulfanyl-8-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine
• SMILES: CC(C)Sc1nc2c(c(Nc3ccc(SC(F)(F)F)cc3)n1)CCCN(c1ncccc1C(F)(F)F)CC2
• InChI: InChI=1S/C25H25F6N5S2/c1-15(2)37-23-34-20-11-14-36(22-19(24(26,27)28)6-3-12-32-22)13-4-5-18(20)21(35-23)33-16-7-9-17(10-8-16)38-25(29,30)31/h3,6-10,12,15H,4-5,11,13-14H2,1-2H3,(H,33,34,35)
• InChIKey: LOHCWHLQHSBIGZ-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 53.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfanyl-8-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine?

The IUPAC name of 2-propan-2-ylsulfanyl-8-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine (CID 143545524) is 2-propan-2-ylsulfanyl-8-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine.

What is the SMILES notation for 2-propan-2-ylsulfanyl-8-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine?

The canonical SMILES for 2-propan-2-ylsulfanyl-8-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine is CC(C)Sc1nc2c(c(Nc3ccc(SC(F)(F)F)cc3)n1)CCCN(c1ncccc1C(F)(F)F)CC2.

What is the InChIKey of 2-propan-2-ylsulfanyl-8-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine?

The InChIKey is LOHCWHLQHSBIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N5S2/c1-15(2)37-23-34-20-11-14-36(22-19(24(26,27)28)6-3-12-32-22)13-4-5-18(20)21(35-23)33-16-7-9-17(10-8-16)38-25(29,30)31/h3,6-10,12,15H,4-5,11,13-14H2,1-2H3,(H,33,34,35).

What are the key properties of 2-propan-2-ylsulfanyl-8-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine?

2-propan-2-ylsulfanyl-8-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine has a molecular weight of 573.63 g/mol, XLogP of 7.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-ylsulfanyl-8-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfanyl)phenyl]-6,7,9,10-tetrahydro-5H-pyrimido[4,5-d]azocin-4-amine is sourced from PubChem (CID 143545524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).