(R)-N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

C22H31ClN6OS2 — CID 118247923

About (R)-N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 118247923) has the molecular formula C22H31ClN6OS2 and a molecular weight of 495.12 g/mol. Its IUPAC name is (R)-N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 118247923
• Molecular Formula: C22H31ClN6OS2
• Molecular Weight: 495.12 g/mol
• Exact Mass: 494.17
• IUPAC Name: (R)-N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)[S@@](=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3cccnc3Cl)c(N)n1)CC2
• InChI: InChI=1S/C22H31ClN6OS2/c1-21(2,3)32(30)28-16-7-4-8-22(16)9-12-29(13-10-22)17-14-26-20(19(24)27-17)31-15-6-5-11-25-18(15)23/h5-6,11,14,16,28H,4,7-10,12-13H2,1-3H3,(H2,24,27)/t16-,32-/m1/s1
• InChIKey: LDWXVWOIUHVGTL-HEJPQYQCSA-N
• XLogP: 4.45
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.12
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (R)-N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 118247923) is (R)-N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-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-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H]1CCCC12CCN(c1cnc(Sc3cccnc3Cl)c(N)n1)CC2.

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

The InChIKey is LDWXVWOIUHVGTL-HEJPQYQCSA-N. The full InChI is InChI=1S/C22H31ClN6OS2/c1-21(2,3)32(30)28-16-7-4-8-22(16)9-12-29(13-10-22)17-14-26-20(19(24)27-17)31-15-6-5-11-25-18(15)23/h5-6,11,14,16,28H,4,7-10,12-13H2,1-3H3,(H2,24,27)/t16-,32-/m1/s1.

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

(R)-N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 495.12 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(4R)-8-[6-amino-5-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118247923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).