3-[6-(3-chlorophenyl)-8-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

C28H35ClN6O4 — CID 134819676

About 3-[6-(3-chlorophenyl)-8-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

3-[6-(3-chlorophenyl)-8-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819676) has the molecular formula C28H35ClN6O4 and a molecular weight of 555.08 g/mol. Its IUPAC name is 3-[6-(3-chlorophenyl)-8-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[6-(3-chlorophenyl)-8-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819676
• Molecular Formula: C28H35ClN6O4
• Molecular Weight: 555.08 g/mol
• Exact Mass: 554.24
• IUPAC Name: 3-[6-(3-chlorophenyl)-8-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC1CCC(Cn2c(C(C)(O)C3CCOCC3)nc3nc(C4NOC(=O)N4)nc(-c4cccc(Cl)c4)c32)CC1
• InChI: InChI=1S/C28H35ClN6O4/c1-16-6-8-17(9-7-16)15-35-22-21(18-4-3-5-20(29)14-18)30-24(25-33-27(36)39-34-25)31-23(22)32-26(35)28(2,37)19-10-12-38-13-11-19/h3-5,14,16-17,19,25,34,37H,6-13,15H2,1-2H3,(H,33,36)
• InChIKey: BGOODZGQTBVYRK-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 123.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.08
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-chlorophenyl)-8-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The IUPAC name of 3-[6-(3-chlorophenyl)-8-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819676) is 3-[6-(3-chlorophenyl)-8-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

What is the SMILES notation for 3-[6-(3-chlorophenyl)-8-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The canonical SMILES for 3-[6-(3-chlorophenyl)-8-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(C(C)(O)C3CCOCC3)nc3nc(C4NOC(=O)N4)nc(-c4cccc(Cl)c4)c32)CC1.

What is the InChIKey of 3-[6-(3-chlorophenyl)-8-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The InChIKey is BGOODZGQTBVYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O4/c1-16-6-8-17(9-7-16)15-35-22-21(18-4-3-5-20(29)14-18)30-24(25-33-27(36)39-34-25)31-23(22)32-26(35)28(2,37)19-10-12-38-13-11-19/h3-5,14,16-17,19,25,34,37H,6-13,15H2,1-2H3,(H,33,36).

What are the key properties of 3-[6-(3-chlorophenyl)-8-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

3-[6-(3-chlorophenyl)-8-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 555.08 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(3-chlorophenyl)-8-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).