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

C27H24N8O — CID 117085459

IUPAC2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
SMILESCn1c(Nc2nc(NCCOc3ccccc3)c3ncn(-c4ccccc4)c3n2)nc2ccccc21
InChIInChI=1S/C27H24N8O/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/h2-15,18H,16-17H2,1H3,(H2,28,30,31,32,33)
InChIKeyFUYLBHHUDJQMTM-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.94
Rot. Bonds8

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

2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine (PubChem CID 117085459) has the molecular formula C27H24N8O and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
PubChem CID117085459
Molecular FormulaC27H24N8O
Molecular Weight476.54 g/mol
Exact Mass476.21
IUPAC Name2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
SMILESCn1c(Nc2nc(NCCOc3ccccc3)c3ncn(-c4ccccc4)c3n2)nc2ccccc21
InChIInChI=1S/C27H24N8O/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/h2-15,18H,16-17H2,1H3,(H2,28,30,31,32,33)
InChIKeyFUYLBHHUDJQMTM-UHFFFAOYSA-N
XLogP4.94
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-propan-2-ylpurine-2,6-diamine
CID 117085779
9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine
CID 117087399
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(1-methylbenzimidazol-2-yl)-9-phenylpurine-2,6-diamine
CID 117092617
6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117088420
2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117089790
6-N-(2-phenoxyethyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117083902
6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
CID 117093044
9-phenyl-6-N-propyl-2-N-pyrimidin-2-ylpurine-2,6-diamine
CID 117080414
2-N-(1-methylbenzimidazol-2-yl)-6-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079043
N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
CID 117084685
N-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
CID 117091914
[1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 117085845

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine?
The IUPAC name of 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine (CID 117085459) is 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine?
The canonical SMILES for 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine is Cn1c(Nc2nc(NCCOc3ccccc3)c3ncn(-c4ccccc4)c3n2)nc2ccccc21.
What is the InChIKey of 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine?
The InChIKey is FUYLBHHUDJQMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O/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/h2-15,18H,16-17H2,1H3,(H2,28,30,31,32,33).
What are the key properties of 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine?
2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine has a molecular weight of 476.54 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine is sourced from PubChem (CID 117085459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).