9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine

C18H23N5O2 — CID 18474767

IUPAC9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine
SMILESCCCCn1cnc2c(OCCOC)nc(Nc3ccccc3)nc21
InChIInChI=1S/C18H23N5O2/c1-3-4-10-23-13-19-15-16(23)21-18(20-14-8-6-5-7-9-14)22-17(15)25-12-11-24-2/h5-9,13H,3-4,10-12H2,1-2H3,(H,20,21,22)
InChIKeyNKADPQSZVCUTJM-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.40
Rot. Bonds9

About 9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine

9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine (PubChem CID 18474767) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine.

Molecular Properties

Compound Name9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine
PubChem CID18474767
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine
SMILESCCCCn1cnc2c(OCCOC)nc(Nc3ccccc3)nc21
InChIInChI=1S/C18H23N5O2/c1-3-4-10-23-13-19-15-16(23)21-18(20-14-8-6-5-7-9-14)22-17(15)25-12-11-24-2/h5-9,13H,3-4,10-12H2,1-2H3,(H,20,21,22)
InChIKeyNKADPQSZVCUTJM-UHFFFAOYSA-N
XLogP3.40
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine?
The IUPAC name of 9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine (CID 18474767) is 9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine.
What is the SMILES notation for 9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine?
The canonical SMILES for 9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine is CCCCn1cnc2c(OCCOC)nc(Nc3ccccc3)nc21.
What is the InChIKey of 9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine?
The InChIKey is NKADPQSZVCUTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-3-4-10-23-13-19-15-16(23)21-18(20-14-8-6-5-7-9-14)22-17(15)25-12-11-24-2/h5-9,13H,3-4,10-12H2,1-2H3,(H,20,21,22).
What are the key properties of 9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine?
9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine has a molecular weight of 341.42 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-6-(2-methoxyethoxy)-N-phenylpurin-2-amine is sourced from PubChem (CID 18474767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).