9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine

C27H30N8O — CID 117087399

IUPAC9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine
SMILESCn1c(Nc2nc(NCCOc3ccccc3)c3ncn(C4CCCCC4)c3n2)nc2ccccc21
InChIInChI=1S/C27H30N8O/c1-34-22-15-9-8-14-21(22)30-27(34)33-26-31-24(28-16-17-36-20-12-6-3-7-13-20)23-25(32-26)35(18-29-23)19-10-4-2-5-11-19/h3,6-9,12-15,18-19H,2,4-5,10-11,16-17H2,1H3,(H2,28,30,31,32,33)
InChIKeyROIOMYGGYCJOFZ-UHFFFAOYSA-N
MW482.59 g/mol
LogP5.45
Rot. Bonds8

About 9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine

9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine (PubChem CID 117087399) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is 9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine.

Molecular Properties

Compound Name9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine
PubChem CID117087399
Molecular FormulaC27H30N8O
Molecular Weight482.59 g/mol
Exact Mass482.25
IUPAC Name9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine
SMILESCn1c(Nc2nc(NCCOc3ccccc3)c3ncn(C4CCCCC4)c3n2)nc2ccccc21
InChIInChI=1S/C27H30N8O/c1-34-22-15-9-8-14-21(22)30-27(34)33-26-31-24(28-16-17-36-20-12-6-3-7-13-20)23-25(32-26)35(18-29-23)19-10-4-2-5-11-19/h3,6-9,12-15,18-19H,2,4-5,10-11,16-17H2,1H3,(H2,28,30,31,32,33)
InChIKeyROIOMYGGYCJOFZ-UHFFFAOYSA-N
XLogP5.45
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine with MolForge

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

Launch Full Analysis

Related Compounds

2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117085459
2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine
CID 117085779
2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine
CID 117080754
[4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117085522
6-N-(2-phenoxyethyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117083902
9-cyclohexyl-6-N-propyl-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117079255
6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
CID 59552324
9-cyclohexyl-2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)purin-6-amine
CID 117089841
6-N-benzyl-9-cyclohexyl-2-N-pyrazin-2-ylpurine-2,6-diamine
CID 117093752
9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117091730
9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088087
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine
CID 117092617

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine?
The IUPAC name of 9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine (CID 117087399) is 9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine.
What is the SMILES notation for 9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine?
The canonical SMILES for 9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine is Cn1c(Nc2nc(NCCOc3ccccc3)c3ncn(C4CCCCC4)c3n2)nc2ccccc21.
What is the InChIKey of 9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine?
The InChIKey is ROIOMYGGYCJOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O/c1-34-22-15-9-8-14-21(22)30-27(34)33-26-31-24(28-16-17-36-20-12-6-3-7-13-20)23-25(32-26)35(18-29-23)19-10-4-2-5-11-19/h3,6-9,12-15,18-19H,2,4-5,10-11,16-17H2,1H3,(H2,28,30,31,32,33).
What are the key properties of 9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine?
9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine has a molecular weight of 482.59 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine is sourced from PubChem (CID 117087399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).