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

C29H38FN7O3 — CID 134819635

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)-1-hydroxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819635) has the molecular formula C29H38FN7O3 and a molecular weight of 551.67 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)-1-hydroxyethyl]-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-(3-fluorophenyl)-1-hydroxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819635
• Molecular Formula: C29H38FN7O3
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.30
• IUPAC Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)-1-hydroxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC1CCC(Cn2c(C(C)(O)c3cccc(F)c3)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
• InChI: InChI=1S/C29H38FN7O3/c1-16-10-12-18(13-11-16)15-37-22-23(31-17(2)19-6-4-7-19)32-25(26-35-28(38)40-36-26)33-24(22)34-27(37)29(3,39)20-8-5-9-21(30)14-20/h5,8-9,14,16-19,26,36,39H,4,6-7,10-13,15H2,1-3H3,(H,35,38)(H,31,32,33)/t16?,17-,18?,26?,29?/m1/s1
• InChIKey: PUQUUKFDTAFWPH-MZTTTYJVSA-N
• XLogP: 4.89
• TPSA: 126.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)-1-hydroxyethyl]-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-(3-fluorophenyl)-1-hydroxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819635) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)-1-hydroxyethyl]-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-(3-fluorophenyl)-1-hydroxyethyl]-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-(3-fluorophenyl)-1-hydroxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(C(C)(O)c3cccc(F)c3)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-(3-fluorophenyl)-1-hydroxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The InChIKey is PUQUUKFDTAFWPH-MZTTTYJVSA-N. The full InChI is InChI=1S/C29H38FN7O3/c1-16-10-12-18(13-11-16)15-37-22-23(31-17(2)19-6-4-7-19)32-25(26-35-28(38)40-36-26)33-24(22)34-27(37)29(3,39)20-8-5-9-21(30)14-20/h5,8-9,14,16-19,26,36,39H,4,6-7,10-13,15H2,1-3H3,(H,35,38)(H,31,32,33)/t16?,17-,18?,26?,29?/m1/s1.

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)-1-hydroxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 551.67 g/mol, XLogP of 4.89, 8 rotatable bonds, 4 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-(3-fluorophenyl)-1-hydroxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).