3-[6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[3-(2-fluorophenyl)morpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

C31H30ClFN8O3 — CID 137100657

About 3-[6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[3-(2-fluorophenyl)morpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[3-(2-fluorophenyl)morpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137100657) has the molecular formula C31H30ClFN8O3 and a molecular weight of 617.09 g/mol. Its IUPAC name is 3-[6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[3-(2-fluorophenyl)morpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[3-(2-fluorophenyl)morpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 137100657
• Molecular Formula: C31H30ClFN8O3
• Molecular Weight: 617.09 g/mol
• Exact Mass: 616.21
• IUPAC Name: 3-[6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[3-(2-fluorophenyl)morpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C=CC1CCC(Cn2c(N3CCOCC3c3ccccc3F)nc3nc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1
• InChI: InChI=1S/C31H30ClFN8O3/c1-2-18-7-9-19(10-8-18)16-41-26-25(20-13-21(32)15-34-14-20)35-28(29-38-31(42)44-39-29)36-27(26)37-30(41)40-11-12-43-17-24(40)22-5-3-4-6-23(22)33/h2-6,13-15,18-19,24H,1,7-12,16-17H2,(H,38,39,42)
• InChIKey: XAPRWOFUNJNZGO-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 127.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.09
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[3-(2-fluorophenyl)morpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[3-(2-fluorophenyl)morpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137100657) is 3-[6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[3-(2-fluorophenyl)morpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[3-(2-fluorophenyl)morpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[3-(2-fluorophenyl)morpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is C=CC1CCC(Cn2c(N3CCOCC3c3ccccc3F)nc3nc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1.

What is the InChIKey of 3-[6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[3-(2-fluorophenyl)morpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is XAPRWOFUNJNZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN8O3/c1-2-18-7-9-19(10-8-18)16-41-26-25(20-13-21(32)15-34-14-20)35-28(29-38-31(42)44-39-29)36-27(26)37-30(41)40-11-12-43-17-24(40)22-5-3-4-6-23(22)33/h2-6,13-15,18-19,24H,1,7-12,16-17H2,(H,38,39,42).

What are the key properties of 3-[6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[3-(2-fluorophenyl)morpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

3-[6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[3-(2-fluorophenyl)morpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 617.09 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[3-(2-fluorophenyl)morpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137100657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).