3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one

C26H42N8O2 — CID 134819366

About 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819366) has the molecular formula C26H42N8O2 and a molecular weight of 498.68 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819366
• Molecular Formula: C26H42N8O2
• Molecular Weight: 498.68 g/mol
• Exact Mass: 498.34
• IUPAC Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC(C)CN(C)c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
• InChI: InChI=1S/C26H42N8O2/c1-15(2)13-33(5)25-30-22-20(34(25)14-18-11-9-16(3)10-12-18)21(27-17(4)19-7-6-8-19)28-23(29-22)24-31-26(35)36-32-24/h15-19,24,32H,6-14H2,1-5H3,(H,31,35)(H,27,28,29)/t16?,17-,18?,24?/m1/s1
• InChIKey: PFTWNVPHBKDVJK-CIUXWSCDSA-N
• XLogP: 4.59
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.68
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819366) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

What is the SMILES notation for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC(C)CN(C)c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1.

What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The InChIKey is PFTWNVPHBKDVJK-CIUXWSCDSA-N. The full InChI is InChI=1S/C26H42N8O2/c1-15(2)13-33(5)25-30-22-20(34(25)14-18-11-9-16(3)10-12-18)21(27-17(4)19-7-6-8-19)28-23(29-22)24-31-26(35)36-32-24/h15-19,24,32H,6-14H2,1-5H3,(H,31,35)(H,27,28,29)/t16?,17-,18?,24?/m1/s1.

What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 498.68 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).