4-amino-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-2-ol

C18H22Cl2N6OS — CID 123531032

About 4-amino-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-2-ol

4-amino-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-2-ol (PubChem CID 123531032) has the molecular formula C18H22Cl2N6OS and a molecular weight of 441.39 g/mol. Its IUPAC name is 4-amino-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-2-ol.

Molecular Properties

• Compound Name: 4-amino-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-2-ol
• PubChem CID: 123531032
• Molecular Formula: C18H22Cl2N6OS
• Molecular Weight: 441.39 g/mol
• Exact Mass: 440.10
• IUPAC Name: 4-amino-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-2-ol
• SMILES: Nc1nc(N2CCC3(CC2)CC(O)CC3N)cnc1Sc1ccnc(Cl)c1Cl
• InChI: InChI=1S/C18H22Cl2N6OS/c19-14-11(1-4-23-15(14)20)28-17-16(22)25-13(9-24-17)26-5-2-18(3-6-26)8-10(27)7-12(18)21/h1,4,9-10,12,27H,2-3,5-8,21H2,(H2,22,25)
• InChIKey: VCACXGULTWUFOL-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 114.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.39
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
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 4-amino-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-2-ol?

The IUPAC name of 4-amino-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-2-ol (CID 123531032) is 4-amino-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-2-ol.

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

The canonical SMILES for 4-amino-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-2-ol is Nc1nc(N2CCC3(CC2)CC(O)CC3N)cnc1Sc1ccnc(Cl)c1Cl.

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

The InChIKey is VCACXGULTWUFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N6OS/c19-14-11(1-4-23-15(14)20)28-17-16(22)25-13(9-24-17)26-5-2-18(3-6-26)8-10(27)7-12(18)21/h1,4,9-10,12,27H,2-3,5-8,21H2,(H2,22,25).

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

4-amino-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-2-ol has a molecular weight of 441.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-2-ol is sourced from PubChem (CID 123531032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).