1-[5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophen-2-yl]ethanone

C17H21N5O2S — CID 23645302

IUPAC1-[5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophen-2-yl]ethanone
SMILESCOCCNc1nc(-c2ccc(C(C)=O)s2)nc2c1ncn2C(C)C
InChIInChI=1S/C17H21N5O2S/c1-10(2)22-9-19-14-16(18-7-8-24-4)20-15(21-17(14)22)13-6-5-12(25-13)11(3)23/h5-6,9-10H,7-8H2,1-4H3,(H,18,20,21)
InChIKeyNGDPEZQIMUFAOC-UHFFFAOYSA-N
MW359.46 g/mol
LogP3.40
Rot. Bonds7

About 1-[5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophen-2-yl]ethanone

1-[5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophen-2-yl]ethanone (PubChem CID 23645302) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 1-[5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophen-2-yl]ethanone
PubChem CID23645302
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name1-[5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophen-2-yl]ethanone
SMILESCOCCNc1nc(-c2ccc(C(C)=O)s2)nc2c1ncn2C(C)C
InChIInChI=1S/C17H21N5O2S/c1-10(2)22-9-19-14-16(18-7-8-24-4)20-15(21-17(14)22)13-6-5-12(25-13)11(3)23/h5-6,9-10H,7-8H2,1-4H3,(H,18,20,21)
InChIKeyNGDPEZQIMUFAOC-UHFFFAOYSA-N
XLogP3.40
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophen-2-yl]ethanone (CID 23645302) is 1-[5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophen-2-yl]ethanone is COCCNc1nc(-c2ccc(C(C)=O)s2)nc2c1ncn2C(C)C.
What is the InChIKey of 1-[5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophen-2-yl]ethanone?
The InChIKey is NGDPEZQIMUFAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-10(2)22-9-19-14-16(18-7-8-24-4)20-15(21-17(14)22)13-6-5-12(25-13)11(3)23/h5-6,9-10H,7-8H2,1-4H3,(H,18,20,21).
What are the key properties of 1-[5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophen-2-yl]ethanone?
1-[5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophen-2-yl]ethanone has a molecular weight of 359.46 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 23645302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).