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

C17H19F5N6S2 — CID 165153652

IUPAC4-methyl-1-[5-[2-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
SMILESCC1(N)CCN(c2nc3ncc(Sc4ccccc4S(F)(F)(F)(F)F)nc3[nH]2)CC1
InChIInChI=1S/C17H19F5N6S2/c1-17(23)6-8-28(9-7-17)16-26-14-15(27-16)25-13(10-24-14)29-11-4-2-3-5-12(11)30(18,19,20,21)22/h2-5,10H,6-9,23H2,1H3,(H,24,25,26,27)
InChIKeyLKPPYSQVBXCYMO-UHFFFAOYSA-N
MW466.51 g/mol
LogP5.48
Rot. Bonds4

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

4-methyl-1-[5-[2-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine (PubChem CID 165153652) has the molecular formula C17H19F5N6S2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 4-methyl-1-[5-[2-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name4-methyl-1-[5-[2-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
PubChem CID165153652
Molecular FormulaC17H19F5N6S2
Molecular Weight466.51 g/mol
Exact Mass466.10
IUPAC Name4-methyl-1-[5-[2-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
SMILESCC1(N)CCN(c2nc3ncc(Sc4ccccc4S(F)(F)(F)(F)F)nc3[nH]2)CC1
InChIInChI=1S/C17H19F5N6S2/c1-17(23)6-8-28(9-7-17)16-26-14-15(27-16)25-13(10-24-14)29-11-4-2-3-5-12(11)30(18,19,20,21)22/h2-5,10H,6-9,23H2,1H3,(H,24,25,26,27)
InChIKeyLKPPYSQVBXCYMO-UHFFFAOYSA-N
XLogP5.48
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[5-[2-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
The IUPAC name of 4-methyl-1-[5-[2-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine (CID 165153652) is 4-methyl-1-[5-[2-(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-[2-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
The canonical SMILES for 4-methyl-1-[5-[2-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine is CC1(N)CCN(c2nc3ncc(Sc4ccccc4S(F)(F)(F)(F)F)nc3[nH]2)CC1.
What is the InChIKey of 4-methyl-1-[5-[2-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
The InChIKey is LKPPYSQVBXCYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5N6S2/c1-17(23)6-8-28(9-7-17)16-26-14-15(27-16)25-13(10-24-14)29-11-4-2-3-5-12(11)30(18,19,20,21)22/h2-5,10H,6-9,23H2,1H3,(H,24,25,26,27).
What are the key properties of 4-methyl-1-[5-[2-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
4-methyl-1-[5-[2-(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-[2-(pentafluoro-λ6-sulfanyl)phenyl]sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine is sourced from PubChem (CID 165153652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).