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

C30H33ClN8O3 — CID 134819470

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

3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819470) has the molecular formula C30H33ClN8O3 and a molecular weight of 589.10 g/mol. Its IUPAC name is 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 134819470
• Molecular Formula: C30H33ClN8O3
• Molecular Weight: 589.10 g/mol
• Exact Mass: 588.24
• IUPAC Name: 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
• InChI: InChI=1S/C30H33ClN8O3/c1-18-7-9-19(10-8-18)16-39-25-24(21-13-22(31)15-32-14-21)33-27(28-36-30(40)42-37-28)34-26(25)35-29(39)38-11-12-41-17-23(38)20-5-3-2-4-6-20/h2-6,13-15,18-19,23,28,37H,7-12,16-17H2,1H3,(H,36,40)/t18?,19?,23-,28?/m0/s1
• InChIKey: UBGOQTMGYMHGCL-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-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?

The IUPAC name of 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819470) is 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

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

The canonical SMILES for 3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.

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

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

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

3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-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-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).