1-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone

C19H23N5O2 — CID 23645297

IUPAC1-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone
SMILESCOCCNc1nc(-c2ccc(C(C)=O)cc2)nc2c1ncn2C(C)C
InChIInChI=1S/C19H23N5O2/c1-12(2)24-11-21-16-18(20-9-10-26-4)22-17(23-19(16)24)15-7-5-14(6-8-15)13(3)25/h5-8,11-12H,9-10H2,1-4H3,(H,20,22,23)
InChIKeyUYNFFYNSGJDLIL-UHFFFAOYSA-N
MW353.43 g/mol
LogP3.34
Rot. Bonds7

About 1-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone

1-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone (PubChem CID 23645297) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone
PubChem CID23645297
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name1-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone
SMILESCOCCNc1nc(-c2ccc(C(C)=O)cc2)nc2c1ncn2C(C)C
InChIInChI=1S/C19H23N5O2/c1-12(2)24-11-21-16-18(20-9-10-26-4)22-17(23-19(16)24)15-7-5-14(6-8-15)13(3)25/h5-8,11-12H,9-10H2,1-4H3,(H,20,22,23)
InChIKeyUYNFFYNSGJDLIL-UHFFFAOYSA-N
XLogP3.34
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.34
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 1-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone (CID 23645297) is 1-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone is COCCNc1nc(-c2ccc(C(C)=O)cc2)nc2c1ncn2C(C)C.
What is the InChIKey of 1-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone?
The InChIKey is UYNFFYNSGJDLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-12(2)24-11-21-16-18(20-9-10-26-4)22-17(23-19(16)24)15-7-5-14(6-8-15)13(3)25/h5-8,11-12H,9-10H2,1-4H3,(H,20,22,23).
What are the key properties of 1-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone?
1-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone has a molecular weight of 353.43 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone is sourced from PubChem (CID 23645297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).