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

C32H32ClN7O3 — CID 137283852

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

3-[6-(5-chloro-2-methoxy-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137283852) has the molecular formula C32H32ClN7O3 and a molecular weight of 598.11 g/mol. Its IUPAC name is 3-[6-(5-chloro-2-methoxy-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[6-(5-chloro-2-methoxy-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 137283852
• Molecular Formula: C32H32ClN7O3
• Molecular Weight: 598.11 g/mol
• Exact Mass: 597.23
• IUPAC Name: 3-[6-(5-chloro-2-methoxy-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C=CC1CCC(Cn2c(C3(c4ccccc4)CCC3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cc(Cl)cnc4OC)c32)CC1
• InChI: InChI=1S/C32H32ClN7O3/c1-3-19-10-12-20(13-11-19)18-40-25-24(23-16-22(33)17-34-29(23)42-2)35-27(28-38-31(41)43-39-28)36-26(25)37-30(40)32(14-7-15-32)21-8-5-4-6-9-21/h3-6,8-9,16-17,19-20H,1,7,10-15,18H2,2H3,(H,38,39,41)
• InChIKey: GFYKZGUFBRZFSU-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.11
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-2-methoxy-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[6-(5-chloro-2-methoxy-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137283852) is 3-[6-(5-chloro-2-methoxy-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[6-(5-chloro-2-methoxy-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one is C=CC1CCC(Cn2c(C3(c4ccccc4)CCC3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cc(Cl)cnc4OC)c32)CC1.

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

The InChIKey is GFYKZGUFBRZFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN7O3/c1-3-19-10-12-20(13-11-19)18-40-25-24(23-16-22(33)17-34-29(23)42-2)35-27(28-38-31(41)43-39-28)36-26(25)37-30(40)32(14-7-15-32)21-8-5-4-6-9-21/h3-6,8-9,16-17,19-20H,1,7,10-15,18H2,2H3,(H,38,39,41).

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

3-[6-(5-chloro-2-methoxy-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 598.11 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(5-chloro-2-methoxy-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-(1-phenylcyclobutyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137283852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).