(4R)-8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine

C19H23Cl2N5S — CID 118247721

IUPAC(4R)-8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C19H23Cl2N5S/c20-12-3-1-4-13(16(12)21)27-18-17(23)25-15(11-24-18)26-9-7-19(8-10-26)6-2-5-14(19)22/h1,3-4,11,14H,2,5-10,22H2,(H2,23,25)/t14-/m1/s1
InChIKeyPHTSSQVKMKXPJB-CQSZACIVSA-N
MW424.40 g/mol
LogP4.61
Rot. Bonds3

About (4R)-8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine

(4R)-8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 118247721) has the molecular formula C19H23Cl2N5S and a molecular weight of 424.40 g/mol. Its IUPAC name is (4R)-8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
PubChem CID118247721
Molecular FormulaC19H23Cl2N5S
Molecular Weight424.40 g/mol
Exact Mass423.11
IUPAC Name(4R)-8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
SMILESNc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C19H23Cl2N5S/c20-12-3-1-4-13(16(12)21)27-18-17(23)25-15(11-24-18)26-9-7-19(8-10-26)6-2-5-14(19)22/h1,3-4,11,14H,2,5-10,22H2,(H2,23,25)/t14-/m1/s1
InChIKeyPHTSSQVKMKXPJB-CQSZACIVSA-N
XLogP4.61
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine (CID 118247721) is (4R)-8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4R)-8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine is Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1cccc(Cl)c1Cl.
What is the InChIKey of (4R)-8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is PHTSSQVKMKXPJB-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23Cl2N5S/c20-12-3-1-4-13(16(12)21)27-18-17(23)25-15(11-24-18)26-9-7-19(8-10-26)6-2-5-14(19)22/h1,3-4,11,14H,2,5-10,22H2,(H2,23,25)/t14-/m1/s1.
What are the key properties of (4R)-8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 424.40 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 118247721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).