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

C18H22N6O2S2 — CID 155796519

IUPAC4-methyl-1-[5-(2-methylsulfonylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
SMILESCC1(N)CCN(c2nc3ncc(Sc4ccccc4S(C)(=O)=O)nc3[nH]2)CC1
InChIInChI=1S/C18H22N6O2S2/c1-18(19)7-9-24(10-8-18)17-22-15-16(23-17)21-14(11-20-15)27-12-5-3-4-6-13(12)28(2,25)26/h3-6,11H,7-10,19H2,1-2H3,(H,20,21,22,23)
InChIKeyACISTAMTQOEKKL-UHFFFAOYSA-N
MW418.55 g/mol
LogP2.23
Rot. Bonds4

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

4-methyl-1-[5-(2-methylsulfonylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine (PubChem CID 155796519) has the molecular formula C18H22N6O2S2 and a molecular weight of 418.55 g/mol. Its IUPAC name is 4-methyl-1-[5-(2-methylsulfonylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name4-methyl-1-[5-(2-methylsulfonylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
PubChem CID155796519
Molecular FormulaC18H22N6O2S2
Molecular Weight418.55 g/mol
Exact Mass418.12
IUPAC Name4-methyl-1-[5-(2-methylsulfonylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine
SMILESCC1(N)CCN(c2nc3ncc(Sc4ccccc4S(C)(=O)=O)nc3[nH]2)CC1
InChIInChI=1S/C18H22N6O2S2/c1-18(19)7-9-24(10-8-18)17-22-15-16(23-17)21-14(11-20-15)27-12-5-3-4-6-13(12)28(2,25)26/h3-6,11H,7-10,19H2,1-2H3,(H,20,21,22,23)
InChIKeyACISTAMTQOEKKL-UHFFFAOYSA-N
XLogP2.23
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[5-(2-methylsulfonylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
The IUPAC name of 4-methyl-1-[5-(2-methylsulfonylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine (CID 155796519) is 4-methyl-1-[5-(2-methylsulfonylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine.
What is the SMILES notation for 4-methyl-1-[5-(2-methylsulfonylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
The canonical SMILES for 4-methyl-1-[5-(2-methylsulfonylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine is CC1(N)CCN(c2nc3ncc(Sc4ccccc4S(C)(=O)=O)nc3[nH]2)CC1.
What is the InChIKey of 4-methyl-1-[5-(2-methylsulfonylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
The InChIKey is ACISTAMTQOEKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S2/c1-18(19)7-9-24(10-8-18)17-22-15-16(23-17)21-14(11-20-15)27-12-5-3-4-6-13(12)28(2,25)26/h3-6,11H,7-10,19H2,1-2H3,(H,20,21,22,23).
What are the key properties of 4-methyl-1-[5-(2-methylsulfonylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine?
4-methyl-1-[5-(2-methylsulfonylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine has a molecular weight of 418.55 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[5-(2-methylsulfonylphenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]piperidin-4-amine is sourced from PubChem (CID 155796519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).