2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-7-methylpurine

C20H24N6 — CID 162629522

IUPAC2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-7-methylpurine
SMILESCn1cnc2nc(N3C[C@@H]4CC[C@H]3CN(Cc3ccccc3)C4)ncc21
InChIInChI=1S/C20H24N6/c1-24-14-22-19-18(24)9-21-20(23-19)26-12-16-7-8-17(26)13-25(11-16)10-15-5-3-2-4-6-15/h2-6,9,14,16-17H,7-8,10-13H2,1H3/t16-,17+/m1/s1
InChIKeyDLXURXOIVRFOJV-SJORKVTESA-N
MW348.45 g/mol
LogP2.46
Rot. Bonds3

About 2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-7-methylpurine

2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-7-methylpurine (PubChem CID 162629522) has the molecular formula C20H24N6 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-7-methylpurine.

Molecular Properties

Compound Name2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-7-methylpurine
PubChem CID162629522
Molecular FormulaC20H24N6
Molecular Weight348.45 g/mol
Exact Mass348.21
IUPAC Name2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-7-methylpurine
SMILESCn1cnc2nc(N3C[C@@H]4CC[C@H]3CN(Cc3ccccc3)C4)ncc21
InChIInChI=1S/C20H24N6/c1-24-14-22-19-18(24)9-21-20(23-19)26-12-16-7-8-17(26)13-25(11-16)10-15-5-3-2-4-6-15/h2-6,9,14,16-17H,7-8,10-13H2,1H3/t16-,17+/m1/s1
InChIKeyDLXURXOIVRFOJV-SJORKVTESA-N
XLogP2.46
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 134704668
(1S,5R)-3-benzyl-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72923876
(1S,5R)-6-benzyl-3-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70725089
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 72894073
(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 50896418
(2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133125685
(1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72892585
(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72866424
(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72881218
6-benzyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 156603160
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 72932840

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-7-methylpurine?
The IUPAC name of 2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-7-methylpurine (CID 162629522) is 2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-7-methylpurine.
What is the SMILES notation for 2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-7-methylpurine?
The canonical SMILES for 2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-7-methylpurine is Cn1cnc2nc(N3C[C@@H]4CC[C@H]3CN(Cc3ccccc3)C4)ncc21.
What is the InChIKey of 2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-7-methylpurine?
The InChIKey is DLXURXOIVRFOJV-SJORKVTESA-N. The full InChI is InChI=1S/C20H24N6/c1-24-14-22-19-18(24)9-21-20(23-19)26-12-16-7-8-17(26)13-25(11-16)10-15-5-3-2-4-6-15/h2-6,9,14,16-17H,7-8,10-13H2,1H3/t16-,17+/m1/s1.
What are the key properties of 2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-7-methylpurine?
2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-7-methylpurine has a molecular weight of 348.45 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-7-methylpurine is sourced from PubChem (CID 162629522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).