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

C30H30Cl2N8O3 — CID 136632506

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

3-[6-(2,6-dichloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136632506) has the molecular formula C30H30Cl2N8O3 and a molecular weight of 621.53 g/mol. Its IUPAC name is 3-[6-(2,6-dichloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[6-(2,6-dichloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 136632506
• Molecular Formula: C30H30Cl2N8O3
• Molecular Weight: 621.53 g/mol
• Exact Mass: 620.18
• IUPAC Name: 3-[6-(2,6-dichloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cc(Cl)nc(Cl)c4)c32)CC1
• InChI: InChI=1S/C30H30Cl2N8O3/c1-17-7-9-18(10-8-17)15-40-25-24(20-13-22(31)33-23(32)14-20)34-27(28-37-30(41)43-38-28)35-26(25)36-29(40)39-11-12-42-16-21(39)19-5-3-2-4-6-19/h2-6,13-14,17-18,21H,7-12,15-16H2,1H3,(H,37,38,41)
• InChIKey: QUFJEQKVDAQSNV-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 127.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.53
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[6-(2,6-dichloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 136632506) is 3-[6-(2,6-dichloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[6-(2,6-dichloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one is CC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cc(Cl)nc(Cl)c4)c32)CC1.

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

The InChIKey is QUFJEQKVDAQSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N8O3/c1-17-7-9-18(10-8-17)15-40-25-24(20-13-22(31)33-23(32)14-20)34-27(28-37-30(41)43-38-28)35-26(25)36-29(40)39-11-12-42-16-21(39)19-5-3-2-4-6-19/h2-6,13-14,17-18,21H,7-12,15-16H2,1H3,(H,37,38,41).

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

3-[6-(2,6-dichloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 621.53 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2,6-dichloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136632506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).