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

C30H36FN7O3 — CID 137283723

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-fluorophenyl)-1-hydroxyethyl]-7-[1-(4-methylcyclohexyl)ethenyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137283723) has the molecular formula C30H36FN7O3 and a molecular weight of 561.66 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-fluorophenyl)-1-hydroxyethyl]-7-[1-(4-methylcyclohexyl)ethenyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-fluorophenyl)-1-hydroxyethyl]-7-[1-(4-methylcyclohexyl)ethenyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 137283723
• Molecular Formula: C30H36FN7O3
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.29
• IUPAC Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-fluorophenyl)-1-hydroxyethyl]-7-[1-(4-methylcyclohexyl)ethenyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C=C(C1CCC(C)CC1)n1c(C(C)(O)c2ccccc2F)nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c21
• InChI: InChI=1S/C30H36FN7O3/c1-16-12-14-20(15-13-16)18(3)38-23-24(32-17(2)19-8-7-9-19)33-26(27-36-29(39)41-37-27)34-25(23)35-28(38)30(4,40)21-10-5-6-11-22(21)31/h5-6,10-11,16-17,19-20,40H,3,7-9,12-15H2,1-2,4H3,(H,32,33,34)(H,36,37,39)/t16?,17-,20?,30?/m1/s1
• InChIKey: UYDSDKNDTAEOGS-VRBYQOELSA-N
• XLogP: 5.46
• TPSA: 134.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	5.46
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-(2-fluorophenyl)-1-hydroxyethyl]-7-[1-(4-methylcyclohexyl)ethenyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-fluorophenyl)-1-hydroxyethyl]-7-[1-(4-methylcyclohexyl)ethenyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137283723) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-fluorophenyl)-1-hydroxyethyl]-7-[1-(4-methylcyclohexyl)ethenyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-fluorophenyl)-1-hydroxyethyl]-7-[1-(4-methylcyclohexyl)ethenyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-fluorophenyl)-1-hydroxyethyl]-7-[1-(4-methylcyclohexyl)ethenyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is C=C(C1CCC(C)CC1)n1c(C(C)(O)c2ccccc2F)nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c21.

What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-fluorophenyl)-1-hydroxyethyl]-7-[1-(4-methylcyclohexyl)ethenyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is UYDSDKNDTAEOGS-VRBYQOELSA-N. The full InChI is InChI=1S/C30H36FN7O3/c1-16-12-14-20(15-13-16)18(3)38-23-24(32-17(2)19-8-7-9-19)33-26(27-36-29(39)41-37-27)34-25(23)35-28(38)30(4,40)21-10-5-6-11-22(21)31/h5-6,10-11,16-17,19-20,40H,3,7-9,12-15H2,1-2,4H3,(H,32,33,34)(H,36,37,39)/t16?,17-,20?,30?/m1/s1.

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-fluorophenyl)-1-hydroxyethyl]-7-[1-(4-methylcyclohexyl)ethenyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 561.66 g/mol, XLogP of 5.46, 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-(2-fluorophenyl)-1-hydroxyethyl]-7-[1-(4-methylcyclohexyl)ethenyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137283723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).