7-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine

C18H23ClN6S — CID 123426884

IUPAC7-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine
SMILESNc1cccc(Sc2ncc(N3CCC4(CCC4N)CC3)nc2N)c1Cl
InChIInChI=1S/C18H23ClN6S/c19-15-11(20)2-1-3-12(15)26-17-16(22)24-14(10-23-17)25-8-6-18(7-9-25)5-4-13(18)21/h1-3,10,13H,4-9,20-21H2,(H2,22,24)
InChIKeyXKCJFIABEPYQPZ-UHFFFAOYSA-N
MW390.94 g/mol
LogP3.15
Rot. Bonds3

About 7-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine

7-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine (PubChem CID 123426884) has the molecular formula C18H23ClN6S and a molecular weight of 390.94 g/mol. Its IUPAC name is 7-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine.

Molecular Properties

Compound Name7-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine
PubChem CID123426884
Molecular FormulaC18H23ClN6S
Molecular Weight390.94 g/mol
Exact Mass390.14
IUPAC Name7-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine
SMILESNc1cccc(Sc2ncc(N3CCC4(CCC4N)CC3)nc2N)c1Cl
InChIInChI=1S/C18H23ClN6S/c19-15-11(20)2-1-3-12(15)26-17-16(22)24-14(10-23-17)25-8-6-18(7-9-25)5-4-13(18)21/h1-3,10,13H,4-9,20-21H2,(H2,22,24)
InChIKeyXKCJFIABEPYQPZ-UHFFFAOYSA-N
XLogP3.15
TPSA107.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 53.15
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 7-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine?
The IUPAC name of 7-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine (CID 123426884) is 7-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine.
What is the SMILES notation for 7-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine?
The canonical SMILES for 7-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine is Nc1cccc(Sc2ncc(N3CCC4(CCC4N)CC3)nc2N)c1Cl.
What is the InChIKey of 7-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine?
The InChIKey is XKCJFIABEPYQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6S/c19-15-11(20)2-1-3-12(15)26-17-16(22)24-14(10-23-17)25-8-6-18(7-9-25)5-4-13(18)21/h1-3,10,13H,4-9,20-21H2,(H2,22,24).
What are the key properties of 7-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine?
7-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine has a molecular weight of 390.94 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-7-azaspiro[3.5]nonan-3-amine is sourced from PubChem (CID 123426884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).