2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine

C25H28N6O — CID 117080754

IUPAC2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine
SMILESNc1cccc(-c2nc(NCCOc3ccccc3)c3ncn(C4CCCCC4)c3n2)c1
InChIInChI=1S/C25H28N6O/c26-19-9-7-8-18(16-19)23-29-24(27-14-15-32-21-12-5-2-6-13-21)22-25(30-23)31(17-28-22)20-10-3-1-4-11-20/h2,5-9,12-13,16-17,20H,1,3-4,10-11,14-15,26H2,(H,27,29,30)
InChIKeyFGVLDHNWEBCLQL-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.07
Rot. Bonds7

About 2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine

2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine (PubChem CID 117080754) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine.

Molecular Properties

Compound Name2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine
PubChem CID117080754
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine
SMILESNc1cccc(-c2nc(NCCOc3ccccc3)c3ncn(C4CCCCC4)c3n2)c1
InChIInChI=1S/C25H28N6O/c26-19-9-7-8-18(16-19)23-29-24(27-14-15-32-21-12-5-2-6-13-21)22-25(30-23)31(17-28-22)20-10-3-1-4-11-20/h2,5-9,12-13,16-17,20H,1,3-4,10-11,14-15,26H2,(H,27,29,30)
InChIKeyFGVLDHNWEBCLQL-UHFFFAOYSA-N
XLogP5.07
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine?
The IUPAC name of 2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine (CID 117080754) is 2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine.
What is the SMILES notation for 2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine?
The canonical SMILES for 2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine is Nc1cccc(-c2nc(NCCOc3ccccc3)c3ncn(C4CCCCC4)c3n2)c1.
What is the InChIKey of 2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine?
The InChIKey is FGVLDHNWEBCLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c26-19-9-7-8-18(16-19)23-29-24(27-14-15-32-21-12-5-2-6-13-21)22-25(30-23)31(17-28-22)20-10-3-1-4-11-20/h2,5-9,12-13,16-17,20H,1,3-4,10-11,14-15,26H2,(H,27,29,30).
What are the key properties of 2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine?
2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine has a molecular weight of 428.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-9-cyclohexyl-N-(2-phenoxyethyl)purin-6-amine is sourced from PubChem (CID 117080754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).