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

C25H23Cl3FN5 — CID 90317629

IUPAC2-chloro-8-[chloro-(2-fluorophenyl)methyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine
SMILESCC1CCC(Cn2c(C(Cl)c3ccccc3F)nc3nc(Cl)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C25H23Cl3FN5/c1-14-6-8-15(9-7-14)13-34-22-21(16-10-17(26)12-30-11-16)31-25(28)33-23(22)32-24(34)20(27)18-4-2-3-5-19(18)29/h2-5,10-12,14-15,20H,6-9,13H2,1H3
InChIKeyKRTFVONRZLMFIE-UHFFFAOYSA-N
MW518.85 g/mol
LogP7.49
Rot. Bonds5

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

2-chloro-8-[chloro-(2-fluorophenyl)methyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine (PubChem CID 90317629) has the molecular formula C25H23Cl3FN5 and a molecular weight of 518.85 g/mol. Its IUPAC name is 2-chloro-8-[chloro-(2-fluorophenyl)methyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine.

Molecular Properties

Compound Name2-chloro-8-[chloro-(2-fluorophenyl)methyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine
PubChem CID90317629
Molecular FormulaC25H23Cl3FN5
Molecular Weight518.85 g/mol
Exact Mass517.10
IUPAC Name2-chloro-8-[chloro-(2-fluorophenyl)methyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine
SMILESCC1CCC(Cn2c(C(Cl)c3ccccc3F)nc3nc(Cl)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C25H23Cl3FN5/c1-14-6-8-15(9-7-14)13-34-22-21(16-10-17(26)12-30-11-16)31-25(28)33-23(22)32-24(34)20(27)18-4-2-3-5-19(18)29/h2-5,10-12,14-15,20H,6-9,13H2,1H3
InChIKeyKRTFVONRZLMFIE-UHFFFAOYSA-N
XLogP7.49
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.85
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-(5-chloro-3-pyridinyl)-6-[fluoro-(2-fluorophenyl)methyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate
CID 130220820
6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
CID 118558917
6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
CID 118558852
4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
CID 90237199
3-[4-(5-chloro-3-pyridinyl)-2-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684205
6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid
CID 134468686
3-[6-(5-chloro-3-pyridinyl)-8-(2-fluoro-3,3-dimethylbutan-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819709
2-[1-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-2-(5-oxo-1,2,4-oxadiazolidin-3-yl)purin-8-yl]-1-fluoroethyl]benzonitrile
CID 134819721
4-(5-chloro-3-pyridinyl)-6-[(1S)-1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
CID 76684694
4-(5-chloro-3-pyridinyl)-6-[(1R)-1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
CID 76684693
acetylene;5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-pyrrolidin-1-ylpurin-2-yl]-3H-1,3,4-oxadiazol-2-one;fluoroform
CID 144678360
4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile
CID 118511893

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-[chloro-(2-fluorophenyl)methyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine?
The IUPAC name of 2-chloro-8-[chloro-(2-fluorophenyl)methyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine (CID 90317629) is 2-chloro-8-[chloro-(2-fluorophenyl)methyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine.
What is the SMILES notation for 2-chloro-8-[chloro-(2-fluorophenyl)methyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine?
The canonical SMILES for 2-chloro-8-[chloro-(2-fluorophenyl)methyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine is CC1CCC(Cn2c(C(Cl)c3ccccc3F)nc3nc(Cl)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 2-chloro-8-[chloro-(2-fluorophenyl)methyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine?
The InChIKey is KRTFVONRZLMFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl3FN5/c1-14-6-8-15(9-7-14)13-34-22-21(16-10-17(26)12-30-11-16)31-25(28)33-23(22)32-24(34)20(27)18-4-2-3-5-19(18)29/h2-5,10-12,14-15,20H,6-9,13H2,1H3.
What are the key properties of 2-chloro-8-[chloro-(2-fluorophenyl)methyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine?
2-chloro-8-[chloro-(2-fluorophenyl)methyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine has a molecular weight of 518.85 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-[chloro-(2-fluorophenyl)methyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine is sourced from PubChem (CID 90317629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).