3-(2,3-dichlorophenyl)sulfanyl-6-N-methyl-6-N-(piperidin-3-ylmethyl)pyrazine-2,6-diamine

C17H21Cl2N5S — CID 167432540

IUPAC3-(2,3-dichlorophenyl)sulfanyl-6-N-methyl-6-N-(piperidin-3-ylmethyl)pyrazine-2,6-diamine
SMILESCN(CC1CCCNC1)c1cnc(Sc2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C17H21Cl2N5S/c1-24(10-11-4-3-7-21-8-11)14-9-22-17(16(20)23-14)25-13-6-2-5-12(18)15(13)19/h2,5-6,9,11,21H,3-4,7-8,10H2,1H3,(H2,20,23)
InChIKeyJVJGVSGSICONNE-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.95
Rot. Bonds5

About 3-(2,3-dichlorophenyl)sulfanyl-6-N-methyl-6-N-(piperidin-3-ylmethyl)pyrazine-2,6-diamine

3-(2,3-dichlorophenyl)sulfanyl-6-N-methyl-6-N-(piperidin-3-ylmethyl)pyrazine-2,6-diamine (PubChem CID 167432540) has the molecular formula C17H21Cl2N5S and a molecular weight of 398.36 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)sulfanyl-6-N-methyl-6-N-(piperidin-3-ylmethyl)pyrazine-2,6-diamine.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)sulfanyl-6-N-methyl-6-N-(piperidin-3-ylmethyl)pyrazine-2,6-diamine
PubChem CID167432540
Molecular FormulaC17H21Cl2N5S
Molecular Weight398.36 g/mol
Exact Mass397.09
IUPAC Name3-(2,3-dichlorophenyl)sulfanyl-6-N-methyl-6-N-(piperidin-3-ylmethyl)pyrazine-2,6-diamine
SMILESCN(CC1CCCNC1)c1cnc(Sc2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C17H21Cl2N5S/c1-24(10-11-4-3-7-21-8-11)14-9-22-17(16(20)23-14)25-13-6-2-5-12(18)15(13)19/h2,5-6,9,11,21H,3-4,7-8,10H2,1H3,(H2,20,23)
InChIKeyJVJGVSGSICONNE-UHFFFAOYSA-N
XLogP3.95
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2,3-dichlorophenyl)sulfanyl-6-N-methyl-6-N-(piperidin-3-ylmethyl)pyrazine-2,6-diamine with MolForge

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Related Compounds

Shp2-IN-8
CID 118239405
6-(4-Amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine
CID 118239942
US10336774, Example 3
CID 118247721
US10301278, Example 2
CID 118248920
6-(4-Amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)sulfanylpyrazin-2-amine
CID 168273095
6-[4-(Aminomethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine
CID 168273115
US10301278, Example 23
CID 118248949
6-(4-Amino-4-methylpiperidin-1-yl)-3-(4-chlorophenyl)sulfanylpyrazin-2-amine
CID 168294244
6-(4-Amino-4-methylpiperidin-1-yl)-3-[(2-chlorophenyl)methylsulfanyl]pyrazin-2-amine
CID 168297889
1-[5-(2,3-dichlorophenyl)sulfanyl-3H-imidazo[4,5-b]pyrazin-2-yl]-4-methylpiperidin-4-amine
CID 155796689
US10336774, Example 4
CID 118247776
US10336774, Example 2
CID 118247910

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)sulfanyl-6-N-methyl-6-N-(piperidin-3-ylmethyl)pyrazine-2,6-diamine?
The IUPAC name of 3-(2,3-dichlorophenyl)sulfanyl-6-N-methyl-6-N-(piperidin-3-ylmethyl)pyrazine-2,6-diamine (CID 167432540) is 3-(2,3-dichlorophenyl)sulfanyl-6-N-methyl-6-N-(piperidin-3-ylmethyl)pyrazine-2,6-diamine.
What is the SMILES notation for 3-(2,3-dichlorophenyl)sulfanyl-6-N-methyl-6-N-(piperidin-3-ylmethyl)pyrazine-2,6-diamine?
The canonical SMILES for 3-(2,3-dichlorophenyl)sulfanyl-6-N-methyl-6-N-(piperidin-3-ylmethyl)pyrazine-2,6-diamine is CN(CC1CCCNC1)c1cnc(Sc2cccc(Cl)c2Cl)c(N)n1.
What is the InChIKey of 3-(2,3-dichlorophenyl)sulfanyl-6-N-methyl-6-N-(piperidin-3-ylmethyl)pyrazine-2,6-diamine?
The InChIKey is JVJGVSGSICONNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N5S/c1-24(10-11-4-3-7-21-8-11)14-9-22-17(16(20)23-14)25-13-6-2-5-12(18)15(13)19/h2,5-6,9,11,21H,3-4,7-8,10H2,1H3,(H2,20,23).
What are the key properties of 3-(2,3-dichlorophenyl)sulfanyl-6-N-methyl-6-N-(piperidin-3-ylmethyl)pyrazine-2,6-diamine?
3-(2,3-dichlorophenyl)sulfanyl-6-N-methyl-6-N-(piperidin-3-ylmethyl)pyrazine-2,6-diamine has a molecular weight of 398.36 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)sulfanyl-6-N-methyl-6-N-(piperidin-3-ylmethyl)pyrazine-2,6-diamine is sourced from PubChem (CID 167432540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).