1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

C19H17ClN8O2 — CID 142422794

About 1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142422794) has the molecular formula C19H17ClN8O2 and a molecular weight of 424.85 g/mol. Its IUPAC name is 1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

• Compound Name: 1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
• PubChem CID: 142422794
• Molecular Formula: C19H17ClN8O2
• Molecular Weight: 424.85 g/mol
• Exact Mass: 424.12
• IUPAC Name: 1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
• SMILES: Cn1cnc2ncn(Cc3nc(C4C5CN(c6ccc(Cl)nc6)C[C@@H]54)no3)c(=O)c21
• InChI: InChI=1S/C19H17ClN8O2/c1-26-8-22-18-16(26)19(29)28(9-23-18)7-14-24-17(25-30-14)15-11-5-27(6-12(11)15)10-2-3-13(20)21-4-10/h2-4,8-9,11-12,15H,5-7H2,1H3/t11-,12?,15?/m0/s1
• InChIKey: VIJLKGFAZJGZBA-BZUNDVKYSA-N
• XLogP: 1.46
• TPSA: 107.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.85
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	0
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 1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?

The IUPAC name of 1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142422794) is 1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

What is the SMILES notation for 1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?

The canonical SMILES for 1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc(C4C5CN(c6ccc(Cl)nc6)C[C@@H]54)no3)c(=O)c21.

What is the InChIKey of 1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?

The InChIKey is VIJLKGFAZJGZBA-BZUNDVKYSA-N. The full InChI is InChI=1S/C19H17ClN8O2/c1-26-8-22-18-16(26)19(29)28(9-23-18)7-14-24-17(25-30-14)15-11-5-27(6-12(11)15)10-2-3-13(20)21-4-10/h2-4,8-9,11-12,15H,5-7H2,1H3/t11-,12?,15?/m0/s1.

What are the key properties of 1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?

1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 424.85 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142422794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).