2-[[6-(3,6-dihydro-2H-pyridin-1-yl)-9-propan-2-ylpurin-2-yl]amino]ethanol

C15H22N6O — CID 6538913

IUPAC2-[[6-(3,6-dihydro-2H-pyridin-1-yl)-9-propan-2-ylpurin-2-yl]amino]ethanol
SMILESCC(C)n1cnc2c(N3CC=CCC3)nc(NCCO)nc21
InChIInChI=1S/C15H22N6O/c1-11(2)21-10-17-12-13(20-7-4-3-5-8-20)18-15(16-6-9-22)19-14(12)21/h3-4,10-11,22H,5-9H2,1-2H3,(H,16,18,19)
InChIKeyMZYJJOXKLCUZSH-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.58
Rot. Bonds5

About 2-[[6-(3,6-dihydro-2H-pyridin-1-yl)-9-propan-2-ylpurin-2-yl]amino]ethanol

2-[[6-(3,6-dihydro-2H-pyridin-1-yl)-9-propan-2-ylpurin-2-yl]amino]ethanol (PubChem CID 6538913) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[[6-(3,6-dihydro-2H-pyridin-1-yl)-9-propan-2-ylpurin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-(3,6-dihydro-2H-pyridin-1-yl)-9-propan-2-ylpurin-2-yl]amino]ethanol
PubChem CID6538913
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name2-[[6-(3,6-dihydro-2H-pyridin-1-yl)-9-propan-2-ylpurin-2-yl]amino]ethanol
SMILESCC(C)n1cnc2c(N3CC=CCC3)nc(NCCO)nc21
InChIInChI=1S/C15H22N6O/c1-11(2)21-10-17-12-13(20-7-4-3-5-8-20)18-15(16-6-9-22)19-14(12)21/h3-4,10-11,22H,5-9H2,1-2H3,(H,16,18,19)
InChIKeyMZYJJOXKLCUZSH-UHFFFAOYSA-N
XLogP1.58
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,6-dihydro-2H-pyridin-1-yl)-9-propan-2-ylpurin-2-yl]amino]ethanol?
The IUPAC name of 2-[[6-(3,6-dihydro-2H-pyridin-1-yl)-9-propan-2-ylpurin-2-yl]amino]ethanol (CID 6538913) is 2-[[6-(3,6-dihydro-2H-pyridin-1-yl)-9-propan-2-ylpurin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-(3,6-dihydro-2H-pyridin-1-yl)-9-propan-2-ylpurin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[6-(3,6-dihydro-2H-pyridin-1-yl)-9-propan-2-ylpurin-2-yl]amino]ethanol is CC(C)n1cnc2c(N3CC=CCC3)nc(NCCO)nc21.
What is the InChIKey of 2-[[6-(3,6-dihydro-2H-pyridin-1-yl)-9-propan-2-ylpurin-2-yl]amino]ethanol?
The InChIKey is MZYJJOXKLCUZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O/c1-11(2)21-10-17-12-13(20-7-4-3-5-8-20)18-15(16-6-9-22)19-14(12)21/h3-4,10-11,22H,5-9H2,1-2H3,(H,16,18,19).
What are the key properties of 2-[[6-(3,6-dihydro-2H-pyridin-1-yl)-9-propan-2-ylpurin-2-yl]amino]ethanol?
2-[[6-(3,6-dihydro-2H-pyridin-1-yl)-9-propan-2-ylpurin-2-yl]amino]ethanol has a molecular weight of 302.38 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3,6-dihydro-2H-pyridin-1-yl)-9-propan-2-ylpurin-2-yl]amino]ethanol is sourced from PubChem (CID 6538913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).