3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol

C16H26N6O — CID 10615524

IUPAC3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol
SMILESCC(C)n1cnc2c(NC3CCCC3)nc(NCCCO)nc21
InChIInChI=1S/C16H26N6O/c1-11(2)22-10-18-13-14(19-12-6-3-4-7-12)20-16(21-15(13)22)17-8-5-9-23/h10-12,23H,3-9H2,1-2H3,(H2,17,19,20,21)
InChIKeyQTJTZEQEKPLJHY-UHFFFAOYSA-N
MW318.43 g/mol
LogP2.56
Rot. Bonds7

About 3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol

3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol (PubChem CID 10615524) has the molecular formula C16H26N6O and a molecular weight of 318.43 g/mol. Its IUPAC name is 3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol
PubChem CID10615524
Molecular FormulaC16H26N6O
Molecular Weight318.43 g/mol
Exact Mass318.22
IUPAC Name3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol
SMILESCC(C)n1cnc2c(NC3CCCC3)nc(NCCCO)nc21
InChIInChI=1S/C16H26N6O/c1-11(2)22-10-18-13-14(19-12-6-3-4-7-12)20-16(21-15(13)22)17-8-5-9-23/h10-12,23H,3-9H2,1-2H3,(H2,17,19,20,21)
InChIKeyQTJTZEQEKPLJHY-UHFFFAOYSA-N
XLogP2.56
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 52.56
H-Bond Donors ≤ 53
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 3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol (CID 10615524) is 3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol is CC(C)n1cnc2c(NC3CCCC3)nc(NCCCO)nc21.
What is the InChIKey of 3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol?
The InChIKey is QTJTZEQEKPLJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O/c1-11(2)22-10-18-13-14(19-12-6-3-4-7-12)20-16(21-15(13)22)17-8-5-9-23/h10-12,23H,3-9H2,1-2H3,(H2,17,19,20,21).
What are the key properties of 3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol?
3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol has a molecular weight of 318.43 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 10615524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).