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

C16H19ClN8S — CID 118239438

IUPAC6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine
SMILESCC1(N)CCN(c2cnc(Sc3cccc(N=[N+]=[N-])c3Cl)c(N)n2)CC1
InChIInChI=1S/C16H19ClN8S/c1-16(19)5-7-25(8-6-16)12-9-21-15(14(18)22-12)26-11-4-2-3-10(13(11)17)23-24-20/h2-4,9H,5-8,19H2,1H3,(H2,18,22)
InChIKeyGYAKOMITCKMXJI-UHFFFAOYSA-N
MW390.90 g/mol
LogP4.12
Rot. Bonds4

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

6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine (PubChem CID 118239438) has the molecular formula C16H19ClN8S and a molecular weight of 390.90 g/mol. Its IUPAC name is 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine.

Molecular Properties

Compound Name6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine
PubChem CID118239438
Molecular FormulaC16H19ClN8S
Molecular Weight390.90 g/mol
Exact Mass390.11
IUPAC Name6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine
SMILESCC1(N)CCN(c2cnc(Sc3cccc(N=[N+]=[N-])c3Cl)c(N)n2)CC1
InChIInChI=1S/C16H19ClN8S/c1-16(19)5-7-25(8-6-16)12-9-21-15(14(18)22-12)26-11-4-2-3-10(13(11)17)23-24-20/h2-4,9H,5-8,19H2,1H3,(H2,18,22)
InChIKeyGYAKOMITCKMXJI-UHFFFAOYSA-N
XLogP4.12
TPSA129.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine?
The IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine (CID 118239438) is 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine.
What is the SMILES notation for 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine?
The canonical SMILES for 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine is CC1(N)CCN(c2cnc(Sc3cccc(N=[N+]=[N-])c3Cl)c(N)n2)CC1.
What is the InChIKey of 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine?
The InChIKey is GYAKOMITCKMXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN8S/c1-16(19)5-7-25(8-6-16)12-9-21-15(14(18)22-12)26-11-4-2-3-10(13(11)17)23-24-20/h2-4,9H,5-8,19H2,1H3,(H2,18,22).
What are the key properties of 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine?
6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine has a molecular weight of 390.90 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 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-azido-2-chlorophenyl)sulfanylpyrazin-2-amine is sourced from PubChem (CID 118239438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).