5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one

C20H22N6O3 — CID 142357972

About 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one

5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one (PubChem CID 142357972) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one
• PubChem CID: 142357972
• Molecular Formula: C20H22N6O3
• Molecular Weight: 394.44 g/mol
• Exact Mass: 394.18
• IUPAC Name: 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one
• SMILES: CC(C)c1ccc(CCn2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)cc1
• InChI: InChI=1S/C20H22N6O3/c1-13(2)15-6-4-14(5-7-15)8-9-26-20(28)29-16(23-26)10-25-12-22-18-17(19(25)27)24(3)11-21-18/h4-7,11-13H,8-10H2,1-3H3
• InChIKey: PPKAVKQBALEDNM-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 100.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.44
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one?

The IUPAC name of 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one (CID 142357972) is 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one.

What is the SMILES notation for 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one?

The canonical SMILES for 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one is CC(C)c1ccc(CCn2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)cc1.

What is the InChIKey of 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one?

The InChIKey is PPKAVKQBALEDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-13(2)15-6-4-14(5-7-15)8-9-26-20(28)29-16(23-26)10-25-12-22-18-17(19(25)27)24(3)11-21-18/h4-7,11-13H,8-10H2,1-3H3.

What are the key properties of 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one?

5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one has a molecular weight of 394.44 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 142357972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).