4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzaldehyde

C18H21N5O2 — CID 15604545

IUPAC4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzaldehyde
SMILESCOCCNc1nc(-c2ccc(C=O)cc2)nc2c1ncn2C(C)C
InChIInChI=1S/C18H21N5O2/c1-12(2)23-11-20-15-17(19-8-9-25-3)21-16(22-18(15)23)14-6-4-13(10-24)5-7-14/h4-7,10-12H,8-9H2,1-3H3,(H,19,21,22)
InChIKeyWQMXBLRVYSZKGU-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.94
Rot. Bonds7

About 4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzaldehyde

4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzaldehyde (PubChem CID 15604545) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzaldehyde
PubChem CID15604545
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzaldehyde
SMILESCOCCNc1nc(-c2ccc(C=O)cc2)nc2c1ncn2C(C)C
InChIInChI=1S/C18H21N5O2/c1-12(2)23-11-20-15-17(19-8-9-25-3)21-16(22-18(15)23)14-6-4-13(10-24)5-7-14/h4-7,10-12H,8-9H2,1-3H3,(H,19,21,22)
InChIKeyWQMXBLRVYSZKGU-UHFFFAOYSA-N
XLogP2.94
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzaldehyde?
The IUPAC name of 4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzaldehyde (CID 15604545) is 4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzaldehyde.
What is the SMILES notation for 4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzaldehyde?
The canonical SMILES for 4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzaldehyde is COCCNc1nc(-c2ccc(C=O)cc2)nc2c1ncn2C(C)C.
What is the InChIKey of 4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzaldehyde?
The InChIKey is WQMXBLRVYSZKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-12(2)23-11-20-15-17(19-8-9-25-3)21-16(22-18(15)23)14-6-4-13(10-24)5-7-14/h4-7,10-12H,8-9H2,1-3H3,(H,19,21,22).
What are the key properties of 4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzaldehyde?
4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzaldehyde has a molecular weight of 339.40 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]benzaldehyde is sourced from PubChem (CID 15604545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).