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

C28H37FN8O2 — CID 134819618

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluoro-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819618) has the molecular formula C28H37FN8O2 and a molecular weight of 536.66 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluoro-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluoro-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819618
• Molecular Formula: C28H37FN8O2
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.30
• IUPAC Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluoro-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC1CCC(Cn2c(C(C)(F)c3ccccn3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
• InChI: InChI=1S/C28H37FN8O2/c1-16-10-12-18(13-11-16)15-37-21-22(31-17(2)19-7-6-8-19)32-24(25-35-27(38)39-36-25)33-23(21)34-26(37)28(3,29)20-9-4-5-14-30-20/h4-5,9,14,16-19,25,36H,6-8,10-13,15H2,1-3H3,(H,35,38)(H,31,32,33)/t16?,17-,18?,25?,28?/m1/s1
• InChIKey: HISYJYJDBGDHPJ-QPLLJTBTSA-N
• XLogP: 5.12
• TPSA: 118.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	5.12
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]-8-(1-fluoro-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluoro-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819618) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluoro-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

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

The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluoro-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(C(C)(F)c3ccccn3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1.

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

The InChIKey is HISYJYJDBGDHPJ-QPLLJTBTSA-N. The full InChI is InChI=1S/C28H37FN8O2/c1-16-10-12-18(13-11-16)15-37-21-22(31-17(2)19-7-6-8-19)32-24(25-35-27(38)39-36-25)33-23(21)34-26(37)28(3,29)20-9-4-5-14-30-20/h4-5,9,14,16-19,25,36H,6-8,10-13,15H2,1-3H3,(H,35,38)(H,31,32,33)/t16?,17-,18?,25?,28?/m1/s1.

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluoro-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 536.66 g/mol, XLogP of 5.12, 8 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]-8-(1-fluoro-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).