(4S)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C18H20Cl2N8OS — CID 139427359

About (4S)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

(4S)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 139427359) has the molecular formula C18H20Cl2N8OS and a molecular weight of 467.39 g/mol. Its IUPAC name is (4S)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

• Compound Name: (4S)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 139427359
• Molecular Formula: C18H20Cl2N8OS
• Molecular Weight: 467.39 g/mol
• Exact Mass: 466.09
• IUPAC Name: (4S)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
• SMILES: Nc1cc(Sc2cnc(N3CCC4(CC3)COC[C@H]4N)n3cnnc23)c(Cl)c(Cl)n1
• InChI: InChI=1S/C18H20Cl2N8OS/c19-14-10(5-13(22)25-15(14)20)30-11-6-23-17(28-9-24-26-16(11)28)27-3-1-18(2-4-27)8-29-7-12(18)21/h5-6,9,12H,1-4,7-8,21H2,(H2,22,25)/t12-/m1/s1
• InChIKey: QCFIIKHIZVNDEO-GFCCVEGCSA-N
• XLogP: 2.50
• TPSA: 120.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.39
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?

The IUPAC name of (4S)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 139427359) is (4S)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

What is the SMILES notation for (4S)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?

The canonical SMILES for (4S)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is Nc1cc(Sc2cnc(N3CCC4(CC3)COC[C@H]4N)n3cnnc23)c(Cl)c(Cl)n1.

What is the InChIKey of (4S)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?

The InChIKey is QCFIIKHIZVNDEO-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20Cl2N8OS/c19-14-10(5-13(22)25-15(14)20)30-11-6-23-17(28-9-24-26-16(11)28)27-3-1-18(2-4-27)8-29-7-12(18)21/h5-6,9,12H,1-4,7-8,21H2,(H2,22,25)/t12-/m1/s1.

What are the key properties of (4S)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?

(4S)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 467.39 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-8-[8-[(6-amino-2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 139427359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).