3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine

C17H23ClN6S — CID 118239429

IUPAC3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine
SMILESCNC1(C)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIInChI=1S/C17H23ClN6S/c1-17(21-2)6-8-24(9-7-17)13-10-22-16(15(20)23-13)25-12-5-3-4-11(19)14(12)18/h3-5,10,21H,6-9,19H2,1-2H3,(H2,20,23)
InChIKeyQAAPKIWBOMSATL-UHFFFAOYSA-N
MW378.93 g/mol
LogP3.02
Rot. Bonds4

About 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine

3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine (PubChem CID 118239429) has the molecular formula C17H23ClN6S and a molecular weight of 378.93 g/mol. Its IUPAC name is 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine.

Molecular Properties

Compound Name3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine
PubChem CID118239429
Molecular FormulaC17H23ClN6S
Molecular Weight378.93 g/mol
Exact Mass378.14
IUPAC Name3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine
SMILESCNC1(C)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIInChI=1S/C17H23ClN6S/c1-17(21-2)6-8-24(9-7-17)13-10-22-16(15(20)23-13)25-12-5-3-4-11(19)14(12)18/h3-5,10,21H,6-9,19H2,1-2H3,(H2,20,23)
InChIKeyQAAPKIWBOMSATL-UHFFFAOYSA-N
XLogP3.02
TPSA93.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine?
The IUPAC name of 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine (CID 118239429) is 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine.
What is the SMILES notation for 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine?
The canonical SMILES for 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine is CNC1(C)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1.
What is the InChIKey of 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine?
The InChIKey is QAAPKIWBOMSATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6S/c1-17(21-2)6-8-24(9-7-17)13-10-22-16(15(20)23-13)25-12-5-3-4-11(19)14(12)18/h3-5,10,21H,6-9,19H2,1-2H3,(H2,20,23).
What are the key properties of 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine?
3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine has a molecular weight of 378.93 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine is sourced from PubChem (CID 118239429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).