(R)-N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

C23H33ClN6OS2 — CID 118248005

About (R)-N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 118248005) has the molecular formula C23H33ClN6OS2 and a molecular weight of 509.15 g/mol. Its IUPAC name is (R)-N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 118248005
• Molecular Formula: C23H33ClN6OS2
• Molecular Weight: 509.15 g/mol
• Exact Mass: 508.18
• IUPAC Name: (R)-N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)[S@@](=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(N)c3Cl)c(N)n1)CC2
• InChI: InChI=1S/C23H33ClN6OS2/c1-22(2,3)33(31)29-17-8-5-9-23(17)10-12-30(13-11-23)18-14-27-21(20(26)28-18)32-16-7-4-6-15(25)19(16)24/h4,6-7,14,17,29H,5,8-13,25H2,1-3H3,(H2,26,28)/t17-,33-/m1/s1
• InChIKey: GETRDEJUNQZTBJ-UAIZEJDJSA-N
• XLogP: 4.64
• TPSA: 110.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.15
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 118248005) is (R)-N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(N)c3Cl)c(N)n1)CC2.

What is the InChIKey of (R)-N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is GETRDEJUNQZTBJ-UAIZEJDJSA-N. The full InChI is InChI=1S/C23H33ClN6OS2/c1-22(2,3)33(31)29-17-8-5-9-23(17)10-12-30(13-11-23)18-14-27-21(20(26)28-18)32-16-7-4-6-15(25)19(16)24/h4,6-7,14,17,29H,5,8-13,25H2,1-3H3,(H2,26,28)/t17-,33-/m1/s1.

What are the key properties of (R)-N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

(R)-N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 509.15 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(4R)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118248005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).