5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophene-2-carbonitrile

C16H18N6OS — CID 23645303

IUPAC5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophene-2-carbonitrile
SMILESCOCCNc1nc(-c2ccc(C#N)s2)nc2c1ncn2C(C)C
InChIInChI=1S/C16H18N6OS/c1-10(2)22-9-19-13-15(18-6-7-23-3)20-14(21-16(13)22)12-5-4-11(8-17)24-12/h4-5,9-10H,6-7H2,1-3H3,(H,18,20,21)
InChIKeyMPDZPANBPHWFQF-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.07
Rot. Bonds6

About 5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophene-2-carbonitrile

5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophene-2-carbonitrile (PubChem CID 23645303) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophene-2-carbonitrile
PubChem CID23645303
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophene-2-carbonitrile
SMILESCOCCNc1nc(-c2ccc(C#N)s2)nc2c1ncn2C(C)C
InChIInChI=1S/C16H18N6OS/c1-10(2)22-9-19-13-15(18-6-7-23-3)20-14(21-16(13)22)12-5-4-11(8-17)24-12/h4-5,9-10H,6-7H2,1-3H3,(H,18,20,21)
InChIKeyMPDZPANBPHWFQF-UHFFFAOYSA-N
XLogP3.07
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.07
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 5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophene-2-carbonitrile (CID 23645303) is 5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophene-2-carbonitrile is COCCNc1nc(-c2ccc(C#N)s2)nc2c1ncn2C(C)C.
What is the InChIKey of 5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophene-2-carbonitrile?
The InChIKey is MPDZPANBPHWFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-10(2)22-9-19-13-15(18-6-7-23-3)20-14(21-16(13)22)12-5-4-11(8-17)24-12/h4-5,9-10H,6-7H2,1-3H3,(H,18,20,21).
What are the key properties of 5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophene-2-carbonitrile?
5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophene-2-carbonitrile has a molecular weight of 342.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 23645303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).