6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine

C17H21Cl2N5S — CID 118239405

IUPAC6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine
SMILESCC1(CN)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1
InChIInChI=1S/C17H21Cl2N5S/c1-17(10-20)5-7-24(8-6-17)13-9-22-16(15(21)23-13)25-12-4-2-3-11(18)14(12)19/h2-4,9H,5-8,10,20H2,1H3,(H2,21,23)
InChIKeyHFZSVNQUAOVFHI-UHFFFAOYSA-N
MW398.36 g/mol
LogP4.08
Rot. Bonds4

About 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine

6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine (PubChem CID 118239405) has the molecular formula C17H21Cl2N5S and a molecular weight of 398.36 g/mol. Its IUPAC name is 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine.

Molecular Properties

Compound Name6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine
PubChem CID118239405
Molecular FormulaC17H21Cl2N5S
Molecular Weight398.36 g/mol
Exact Mass397.09
IUPAC Name6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine
SMILESCC1(CN)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1
InChIInChI=1S/C17H21Cl2N5S/c1-17(10-20)5-7-24(8-6-17)13-9-22-16(15(21)23-13)25-12-4-2-3-11(18)14(12)19/h2-4,9H,5-8,10,20H2,1H3,(H2,21,23)
InChIKeyHFZSVNQUAOVFHI-UHFFFAOYSA-N
XLogP4.08
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
US10301278, Example 20
CID 118248948
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
US10336774, Example 4
CID 118247776
US10336774, Example 2
CID 118247910
US10336774, Example 12a
CID 118247926
US10301278, Example 27b
CID 118248919

Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine?
The IUPAC name of 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine (CID 118239405) is 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine.
What is the SMILES notation for 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine?
The canonical SMILES for 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine is CC1(CN)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1.
What is the InChIKey of 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine?
The InChIKey is HFZSVNQUAOVFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N5S/c1-17(10-20)5-7-24(8-6-17)13-9-22-16(15(21)23-13)25-12-4-2-3-11(18)14(12)19/h2-4,9H,5-8,10,20H2,1H3,(H2,21,23).
What are the key properties of 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine?
6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine has a molecular weight of 398.36 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine is sourced from PubChem (CID 118239405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).