2-[1-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)purin-8-yl]-1-methoxyethyl]benzonitrile

C30H29ClN8O3 — CID 136632453

About 2-[1-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)purin-8-yl]-1-methoxyethyl]benzonitrile

2-[1-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)purin-8-yl]-1-methoxyethyl]benzonitrile (PubChem CID 136632453) has the molecular formula C30H29ClN8O3 and a molecular weight of 585.07 g/mol. Its IUPAC name is 2-[1-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)purin-8-yl]-1-methoxyethyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[1-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)purin-8-yl]-1-methoxyethyl]benzonitrile
• PubChem CID: 136632453
• Molecular Formula: C30H29ClN8O3
• Molecular Weight: 585.07 g/mol
• Exact Mass: 584.21
• IUPAC Name: 2-[1-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)purin-8-yl]-1-methoxyethyl]benzonitrile
• SMILES: COC(C)(c1ccccc1C#N)c1nc2nc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
• InChI: InChI=1S/C30H29ClN8O3/c1-17-8-10-18(11-9-17)16-39-24-23(20-12-21(31)15-33-14-20)34-26(27-37-29(40)42-38-27)35-25(24)36-28(39)30(2,41-3)22-7-5-4-6-19(22)13-32/h4-7,12,14-15,17-18H,8-11,16H2,1-3H3,(H,37,38,40)
• InChIKey: DEDPWBNKWRTFFJ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 148.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.07
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[1-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)purin-8-yl]-1-methoxyethyl]benzonitrile (CID 136632453) is 2-[1-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)purin-8-yl]-1-methoxyethyl]benzonitrile.

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

The canonical SMILES for 2-[1-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)purin-8-yl]-1-methoxyethyl]benzonitrile is COC(C)(c1ccccc1C#N)c1nc2nc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.

What is the InChIKey of 2-[1-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)purin-8-yl]-1-methoxyethyl]benzonitrile?

The InChIKey is DEDPWBNKWRTFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN8O3/c1-17-8-10-18(11-9-17)16-39-24-23(20-12-21(31)15-33-14-20)34-26(27-37-29(40)42-38-27)35-25(24)36-28(39)30(2,41-3)22-7-5-4-6-19(22)13-32/h4-7,12,14-15,17-18H,8-11,16H2,1-3H3,(H,37,38,40).

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

2-[1-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)purin-8-yl]-1-methoxyethyl]benzonitrile has a molecular weight of 585.07 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)purin-8-yl]-1-methoxyethyl]benzonitrile is sourced from PubChem (CID 136632453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).