6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile

C28H28ClFN6O — CID 118558852

About 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile

6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile (PubChem CID 118558852) has the molecular formula C28H28ClFN6O and a molecular weight of 519.02 g/mol. Its IUPAC name is 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
• PubChem CID: 118558852
• Molecular Formula: C28H28ClFN6O
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.20
• IUPAC Name: 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
• SMILES: COC(C)(c1ccccc1F)c1nc2nc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
• InChI: InChI=1S/C28H28ClFN6O/c1-17-8-10-18(11-9-17)16-36-25-24(19-12-20(29)15-32-14-19)33-23(13-31)34-26(25)35-27(36)28(2,37-3)21-6-4-5-7-22(21)30/h4-7,12,14-15,17-18H,8-11,16H2,1-3H3
• InChIKey: SEAHJDHTDIZEDX-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 89.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?

The IUPAC name of 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile (CID 118558852) is 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile.

What is the SMILES notation for 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?

The canonical SMILES for 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile is COC(C)(c1ccccc1F)c1nc2nc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.

What is the InChIKey of 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?

The InChIKey is SEAHJDHTDIZEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O/c1-17-8-10-18(11-9-17)16-36-25-24(19-12-20(29)15-32-14-19)33-23(13-31)34-26(25)35-27(36)28(2,37-3)21-6-4-5-7-22(21)30/h4-7,12,14-15,17-18H,8-11,16H2,1-3H3.

What are the key properties of 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?

6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile has a molecular weight of 519.02 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile is sourced from PubChem (CID 118558852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).