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

C31H36N8O3 — CID 134819526

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

3-[7-[(4-methylcyclohexyl)methyl]-6-(5-methyl-3-pyridinyl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819526) has the molecular formula C31H36N8O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is 3-[7-[(4-methylcyclohexyl)methyl]-6-(5-methyl-3-pyridinyl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[7-[(4-methylcyclohexyl)methyl]-6-(5-methyl-3-pyridinyl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819526
• Molecular Formula: C31H36N8O3
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.29
• IUPAC Name: 3-[7-[(4-methylcyclohexyl)methyl]-6-(5-methyl-3-pyridinyl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: Cc1cncc(-c2nc(C3NOC(=O)N3)nc3nc(N4CCOC[C@H]4c4ccccc4)n(CC4CCC(C)CC4)c23)c1
• InChI: InChI=1S/C31H36N8O3/c1-19-8-10-21(11-9-19)17-39-26-25(23-14-20(2)15-32-16-23)33-28(29-36-31(40)42-37-29)34-27(26)35-30(39)38-12-13-41-18-24(38)22-6-4-3-5-7-22/h3-7,14-16,19,21,24,29,37H,8-13,17-18H2,1-2H3,(H,36,40)/t19?,21?,24-,29?/m0/s1
• InChIKey: RRCSUWONNPPIHS-VRRUXILKSA-N
• XLogP: 4.84
• TPSA: 119.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[7-[(4-methylcyclohexyl)methyl]-6-(5-methyl-3-pyridinyl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819526) is 3-[7-[(4-methylcyclohexyl)methyl]-6-(5-methyl-3-pyridinyl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

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

The canonical SMILES for 3-[7-[(4-methylcyclohexyl)methyl]-6-(5-methyl-3-pyridinyl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is Cc1cncc(-c2nc(C3NOC(=O)N3)nc3nc(N4CCOC[C@H]4c4ccccc4)n(CC4CCC(C)CC4)c23)c1.

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

The InChIKey is RRCSUWONNPPIHS-VRRUXILKSA-N. The full InChI is InChI=1S/C31H36N8O3/c1-19-8-10-21(11-9-19)17-39-26-25(23-14-20(2)15-32-16-23)33-28(29-36-31(40)42-37-29)34-27(26)35-30(39)38-12-13-41-18-24(38)22-6-4-3-5-7-22/h3-7,14-16,19,21,24,29,37H,8-13,17-18H2,1-2H3,(H,36,40)/t19?,21?,24-,29?/m0/s1.

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

3-[7-[(4-methylcyclohexyl)methyl]-6-(5-methyl-3-pyridinyl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 568.68 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(4-methylcyclohexyl)methyl]-6-(5-methyl-3-pyridinyl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).