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

C30H33ClN8O3 — CID 134819515

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

3-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-pyridin-2-ylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819515) has the molecular formula C30H33ClN8O3 and a molecular weight of 589.10 g/mol. Its IUPAC name is 3-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-pyridin-2-ylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-pyridin-2-ylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819515
• Molecular Formula: C30H33ClN8O3
• Molecular Weight: 589.10 g/mol
• Exact Mass: 588.24
• IUPAC Name: 3-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-pyridin-2-ylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccn3)nc3nc(C4NOC(=O)N4)nc(-c4cccc(Cl)c4)c32)CC1
• InChI: InChI=1S/C30H33ClN8O3/c1-18-8-10-19(11-9-18)16-39-25-24(20-5-4-6-21(31)15-20)33-27(28-36-30(40)42-37-28)34-26(25)35-29(39)38-13-14-41-17-23(38)22-7-2-3-12-32-22/h2-7,12,15,18-19,23,28,37H,8-11,13-14,16-17H2,1H3,(H,36,40)/t18?,19?,23-,28?/m0/s1
• InChIKey: KZUKFOASJMSOEP-JGMNLFAOSA-N
• XLogP: 5.19
• TPSA: 119.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.10
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-pyridin-2-ylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819515) is 3-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-pyridin-2-ylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

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

The canonical SMILES for 3-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-pyridin-2-ylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccn3)nc3nc(C4NOC(=O)N4)nc(-c4cccc(Cl)c4)c32)CC1.

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

The InChIKey is KZUKFOASJMSOEP-JGMNLFAOSA-N. The full InChI is InChI=1S/C30H33ClN8O3/c1-18-8-10-19(11-9-18)16-39-25-24(20-5-4-6-21(31)15-20)33-27(28-36-30(40)42-37-28)34-26(25)35-29(39)38-13-14-41-17-23(38)22-7-2-3-12-32-22/h2-7,12,15,18-19,23,28,37H,8-11,13-14,16-17H2,1H3,(H,36,40)/t18?,19?,23-,28?/m0/s1.

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

3-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-pyridin-2-ylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 589.10 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-pyridin-2-ylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).