4-[5-(8-azaspiro[4.5]decan-8-yl)-3-iodopyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine

C18H21ClIN5S — CID 134183046

About 4-[5-(8-azaspiro[4.5]decan-8-yl)-3-iodopyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine

4-[5-(8-azaspiro[4.5]decan-8-yl)-3-iodopyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine (PubChem CID 134183046) has the molecular formula C18H21ClIN5S and a molecular weight of 501.83 g/mol. Its IUPAC name is 4-[5-(8-azaspiro[4.5]decan-8-yl)-3-iodopyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine.

Molecular Properties

• Compound Name: 4-[5-(8-azaspiro[4.5]decan-8-yl)-3-iodopyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine
• PubChem CID: 134183046
• Molecular Formula: C18H21ClIN5S
• Molecular Weight: 501.83 g/mol
• Exact Mass: 501.03
• IUPAC Name: 4-[5-(8-azaspiro[4.5]decan-8-yl)-3-iodopyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine
• SMILES: Nc1nccc(Sc2ncc(N3CCC4(CCCC4)CC3)nc2I)c1Cl
• InChI: InChI=1S/C18H21ClIN5S/c19-14-12(3-8-22-16(14)21)26-17-15(20)24-13(11-23-17)25-9-6-18(7-10-25)4-1-2-5-18/h3,8,11H,1-2,4-7,9-10H2,(H2,21,22)
• InChIKey: LGCVYOFXBJPNQV-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 67.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.83
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(8-azaspiro[4.5]decan-8-yl)-3-iodopyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine?

The IUPAC name of 4-[5-(8-azaspiro[4.5]decan-8-yl)-3-iodopyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine (CID 134183046) is 4-[5-(8-azaspiro[4.5]decan-8-yl)-3-iodopyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine.

What is the SMILES notation for 4-[5-(8-azaspiro[4.5]decan-8-yl)-3-iodopyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine?

The canonical SMILES for 4-[5-(8-azaspiro[4.5]decan-8-yl)-3-iodopyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine is Nc1nccc(Sc2ncc(N3CCC4(CCCC4)CC3)nc2I)c1Cl.

What is the InChIKey of 4-[5-(8-azaspiro[4.5]decan-8-yl)-3-iodopyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine?

The InChIKey is LGCVYOFXBJPNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClIN5S/c19-14-12(3-8-22-16(14)21)26-17-15(20)24-13(11-23-17)25-9-6-18(7-10-25)4-1-2-5-18/h3,8,11H,1-2,4-7,9-10H2,(H2,21,22).

What are the key properties of 4-[5-(8-azaspiro[4.5]decan-8-yl)-3-iodopyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine?

4-[5-(8-azaspiro[4.5]decan-8-yl)-3-iodopyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine has a molecular weight of 501.83 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(8-azaspiro[4.5]decan-8-yl)-3-iodopyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine is sourced from PubChem (CID 134183046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).