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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).