6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine

C17H21F3N6S — CID 118248940

IUPAC6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine
SMILESCC1(N)CCN(c2cnc(Sc3cccc(N)c3C(F)(F)F)c(N)n2)CC1
InChIInChI=1S/C17H21F3N6S/c1-16(23)5-7-26(8-6-16)12-9-24-15(14(22)25-12)27-11-4-2-3-10(21)13(11)17(18,19)20/h2-4,9H,5-8,21,23H2,1H3,(H2,22,25)
InChIKeyHQYAENORLOJPMJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.13
Rot. Bonds3

About 6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine

6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine (PubChem CID 118248940) has the molecular formula C17H21F3N6S and a molecular weight of 398.46 g/mol. Its IUPAC name is 6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine.

Molecular Properties

Compound Name6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine
PubChem CID118248940
Molecular FormulaC17H21F3N6S
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Name6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine
SMILESCC1(N)CCN(c2cnc(Sc3cccc(N)c3C(F)(F)F)c(N)n2)CC1
InChIInChI=1S/C17H21F3N6S/c1-16(23)5-7-26(8-6-16)12-9-24-15(14(22)25-12)27-11-4-2-3-10(21)13(11)17(18,19)20/h2-4,9H,5-8,21,23H2,1H3,(H2,22,25)
InChIKeyHQYAENORLOJPMJ-UHFFFAOYSA-N
XLogP3.13
TPSA107.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

US10301278, Example 3
CID 118239524
US10301278, Example 4
CID 118248912
6-(4-Amino-4-methylpiperidin-1-yl)-3-phenylsulfanylpyrazin-2-amine
CID 168282401
6-(4-Amino-4-methylpiperidin-1-yl)-3-(2-fluorophenyl)sulfanylpyrazin-2-amine
CID 168288366
US10301278, Example 26
CID 118248943
6-(4-Amino-4-methylpiperidin-1-yl)-3-(2-methylphenyl)sulfanylpyrazin-2-amine
CID 168285324
1-[5-(3-Amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-amine
CID 124146321
6-(4-Amino-4-methylpiperidin-1-yl)-3-benzylsulfanylpyrazin-2-amine
CID 168295345
(4R)-8-[5-[2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 124146442
6-(4,4-Dimethylpiperidin-1-yl)-3-[2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine
CID 132120535
6-(4,4-Dimethylpiperidin-1-yl)-3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine
CID 132120555
3-[3-Amino-2-(trifluoromethyl)phenyl]sulfanyl-6-(4,4-dimethylpiperidin-1-yl)pyrazin-2-amine
CID 132120564

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine?
The IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine (CID 118248940) is 6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine.
What is the SMILES notation for 6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine?
The canonical SMILES for 6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine is CC1(N)CCN(c2cnc(Sc3cccc(N)c3C(F)(F)F)c(N)n2)CC1.
What is the InChIKey of 6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine?
The InChIKey is HQYAENORLOJPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6S/c1-16(23)5-7-26(8-6-16)12-9-24-15(14(22)25-12)27-11-4-2-3-10(21)13(11)17(18,19)20/h2-4,9H,5-8,21,23H2,1H3,(H2,22,25).
What are the key properties of 6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine?
6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine has a molecular weight of 398.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine is sourced from PubChem (CID 118248940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).