4-methyl-1-[5-[3-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine

C17H19F5N6S2 — CID 165153672

About 4-methyl-1-[5-[3-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine

4-methyl-1-[5-[3-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine (PubChem CID 165153672) has the molecular formula C17H19F5N6S2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 4-methyl-1-[5-[3-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine.

Molecular Properties

• Compound Name: 4-methyl-1-[5-[3-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
• PubChem CID: 165153672
• Molecular Formula: C17H19F5N6S2
• Molecular Weight: 466.51 g/mol
• Exact Mass: 466.10
• IUPAC Name: 4-methyl-1-[5-[3-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
• SMILES: CC1(N)CCN(c2nc3ncc(Sc4cccc(S(F)(F)(F)(F)F)c4)nc3[nH]2)CC1
• InChI: InChI=1S/C17H19F5N6S2/c1-17(23)5-7-28(8-6-17)16-26-14-15(27-16)25-13(10-24-14)29-11-3-2-4-12(9-11)30(18,19,20,21)22/h2-4,9-10H,5-8,23H2,1H3,(H,24,25,26,27)
• InChIKey: PIVUFGLMVOUAQN-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 83.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.51
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[5-[3-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?

The IUPAC name of 4-methyl-1-[5-[3-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine (CID 165153672) is 4-methyl-1-[5-[3-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine.

What is the SMILES notation for 4-methyl-1-[5-[3-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?

The canonical SMILES for 4-methyl-1-[5-[3-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine is CC1(N)CCN(c2nc3ncc(Sc4cccc(S(F)(F)(F)(F)F)c4)nc3[nH]2)CC1.

What is the InChIKey of 4-methyl-1-[5-[3-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?

The InChIKey is PIVUFGLMVOUAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5N6S2/c1-17(23)5-7-28(8-6-17)16-26-14-15(27-16)25-13(10-24-14)29-11-3-2-4-12(9-11)30(18,19,20,21)22/h2-4,9-10H,5-8,23H2,1H3,(H,24,25,26,27).

What are the key properties of 4-methyl-1-[5-[3-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?

4-methyl-1-[5-[3-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine has a molecular weight of 466.51 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[5-[3-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine is sourced from PubChem (CID 165153672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).