6-(4-amino-4-methylpiperidin-1-yl)-3-(4-bromo-2-chlorophenyl)sulfanylpyrazin-2-amine

C16H19BrClN5S — CID 118248952

IUPAC6-(4-amino-4-methylpiperidin-1-yl)-3-(4-bromo-2-chlorophenyl)sulfanylpyrazin-2-amine
SMILESCC1(N)CCN(c2cnc(Sc3ccc(Br)cc3Cl)c(N)n2)CC1
InChIInChI=1S/C16H19BrClN5S/c1-16(20)4-6-23(7-5-16)13-9-21-15(14(19)22-13)24-12-3-2-10(17)8-11(12)18/h2-3,8-9H,4-7,20H2,1H3,(H2,19,22)
InChIKeySNDSVAVGMRYKHD-UHFFFAOYSA-N
MW428.79 g/mol
LogP3.94
Rot. Bonds3

About 6-(4-amino-4-methylpiperidin-1-yl)-3-(4-bromo-2-chlorophenyl)sulfanylpyrazin-2-amine

6-(4-amino-4-methylpiperidin-1-yl)-3-(4-bromo-2-chlorophenyl)sulfanylpyrazin-2-amine (PubChem CID 118248952) has the molecular formula C16H19BrClN5S and a molecular weight of 428.79 g/mol. Its IUPAC name is 6-(4-amino-4-methylpiperidin-1-yl)-3-(4-bromo-2-chlorophenyl)sulfanylpyrazin-2-amine.

Molecular Properties

Compound Name6-(4-amino-4-methylpiperidin-1-yl)-3-(4-bromo-2-chlorophenyl)sulfanylpyrazin-2-amine
PubChem CID118248952
Molecular FormulaC16H19BrClN5S
Molecular Weight428.79 g/mol
Exact Mass427.02
IUPAC Name6-(4-amino-4-methylpiperidin-1-yl)-3-(4-bromo-2-chlorophenyl)sulfanylpyrazin-2-amine
SMILESCC1(N)CCN(c2cnc(Sc3ccc(Br)cc3Cl)c(N)n2)CC1
InChIInChI=1S/C16H19BrClN5S/c1-16(20)4-6-23(7-5-16)13-9-21-15(14(19)22-13)24-12-3-2-10(17)8-11(12)18/h2-3,8-9H,4-7,20H2,1H3,(H2,19,22)
InChIKeySNDSVAVGMRYKHD-UHFFFAOYSA-N
XLogP3.94
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.79
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-(4-bromo-2-chlorophenyl)sulfanylpyrazin-2-amine?
The IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-(4-bromo-2-chlorophenyl)sulfanylpyrazin-2-amine (CID 118248952) is 6-(4-amino-4-methylpiperidin-1-yl)-3-(4-bromo-2-chlorophenyl)sulfanylpyrazin-2-amine.
What is the SMILES notation for 6-(4-amino-4-methylpiperidin-1-yl)-3-(4-bromo-2-chlorophenyl)sulfanylpyrazin-2-amine?
The canonical SMILES for 6-(4-amino-4-methylpiperidin-1-yl)-3-(4-bromo-2-chlorophenyl)sulfanylpyrazin-2-amine is CC1(N)CCN(c2cnc(Sc3ccc(Br)cc3Cl)c(N)n2)CC1.
What is the InChIKey of 6-(4-amino-4-methylpiperidin-1-yl)-3-(4-bromo-2-chlorophenyl)sulfanylpyrazin-2-amine?
The InChIKey is SNDSVAVGMRYKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClN5S/c1-16(20)4-6-23(7-5-16)13-9-21-15(14(19)22-13)24-12-3-2-10(17)8-11(12)18/h2-3,8-9H,4-7,20H2,1H3,(H2,19,22).
What are the key properties of 6-(4-amino-4-methylpiperidin-1-yl)-3-(4-bromo-2-chlorophenyl)sulfanylpyrazin-2-amine?
6-(4-amino-4-methylpiperidin-1-yl)-3-(4-bromo-2-chlorophenyl)sulfanylpyrazin-2-amine has a molecular weight of 428.79 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-4-methylpiperidin-1-yl)-3-(4-bromo-2-chlorophenyl)sulfanylpyrazin-2-amine is sourced from PubChem (CID 118248952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).