[3-[(2R,4R)-4-amino-2-methoxy-8-azaspiro[4.5]decan-8-yl]-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol

C21H27Cl2N5O2S — CID 139309380

About [3-[(2R,4R)-4-amino-2-methoxy-8-azaspiro[4.5]decan-8-yl]-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol

[3-[(2R,4R)-4-amino-2-methoxy-8-azaspiro[4.5]decan-8-yl]-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol (PubChem CID 139309380) has the molecular formula C21H27Cl2N5O2S and a molecular weight of 484.45 g/mol. Its IUPAC name is [3-[(2R,4R)-4-amino-2-methoxy-8-azaspiro[4.5]decan-8-yl]-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol.

Molecular Properties

• Compound Name: [3-[(2R,4R)-4-amino-2-methoxy-8-azaspiro[4.5]decan-8-yl]-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol
• PubChem CID: 139309380
• Molecular Formula: C21H27Cl2N5O2S
• Molecular Weight: 484.45 g/mol
• Exact Mass: 483.13
• IUPAC Name: [3-[(2R,4R)-4-amino-2-methoxy-8-azaspiro[4.5]decan-8-yl]-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol
• SMILES: CO[C@H]1C[C@@H](N)C2(CCN(c3nc(C)c(Sc4ccnc(Cl)c4Cl)nc3CO)CC2)C1
• InChI: InChI=1S/C21H27Cl2N5O2S/c1-12-20(31-15-3-6-25-18(23)17(15)22)27-14(11-29)19(26-12)28-7-4-21(5-8-28)10-13(30-2)9-16(21)24/h3,6,13,16,29H,4-5,7-11,24H2,1-2H3/t13-,16+/m0/s1
• InChIKey: CEKIQMJYELCBDX-XJKSGUPXSA-N
• XLogP: 3.85
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.45
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,4R)-4-amino-2-methoxy-8-azaspiro[4.5]decan-8-yl]-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol?

The IUPAC name of [3-[(2R,4R)-4-amino-2-methoxy-8-azaspiro[4.5]decan-8-yl]-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol (CID 139309380) is [3-[(2R,4R)-4-amino-2-methoxy-8-azaspiro[4.5]decan-8-yl]-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol.

What is the SMILES notation for [3-[(2R,4R)-4-amino-2-methoxy-8-azaspiro[4.5]decan-8-yl]-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol?

The canonical SMILES for [3-[(2R,4R)-4-amino-2-methoxy-8-azaspiro[4.5]decan-8-yl]-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol is CO[C@H]1C[C@@H](N)C2(CCN(c3nc(C)c(Sc4ccnc(Cl)c4Cl)nc3CO)CC2)C1.

What is the InChIKey of [3-[(2R,4R)-4-amino-2-methoxy-8-azaspiro[4.5]decan-8-yl]-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol?

The InChIKey is CEKIQMJYELCBDX-XJKSGUPXSA-N. The full InChI is InChI=1S/C21H27Cl2N5O2S/c1-12-20(31-15-3-6-25-18(23)17(15)22)27-14(11-29)19(26-12)28-7-4-21(5-8-28)10-13(30-2)9-16(21)24/h3,6,13,16,29H,4-5,7-11,24H2,1-2H3/t13-,16+/m0/s1.

What are the key properties of [3-[(2R,4R)-4-amino-2-methoxy-8-azaspiro[4.5]decan-8-yl]-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol?

[3-[(2R,4R)-4-amino-2-methoxy-8-azaspiro[4.5]decan-8-yl]-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol has a molecular weight of 484.45 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2R,4R)-4-amino-2-methoxy-8-azaspiro[4.5]decan-8-yl]-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol is sourced from PubChem (CID 139309380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).