1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone

C22H24F2N6O2 — CID 166191466

IUPAC1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
SMILESCN(CC(=O)N1C2CCC1CC(O)(Cc1ccc(F)cc1F)C2)c1ncnc2nc[nH]c12
InChIInChI=1S/C22H24F2N6O2/c1-29(21-19-20(26-11-25-19)27-12-28-21)10-18(31)30-15-4-5-16(30)9-22(32,8-15)7-13-2-3-14(23)6-17(13)24/h2-3,6,11-12,15-16,32H,4-5,7-10H2,1H3,(H,25,26,27,28)
InChIKeyQEMKUESRZSFHLK-UHFFFAOYSA-N
MW442.47 g/mol
LogP2.19
Rot. Bonds5

About 1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone

1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone (PubChem CID 166191466) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone.

Molecular Properties

Compound Name1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
PubChem CID166191466
Molecular FormulaC22H24F2N6O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
SMILESCN(CC(=O)N1C2CCC1CC(O)(Cc1ccc(F)cc1F)C2)c1ncnc2nc[nH]c12
InChIInChI=1S/C22H24F2N6O2/c1-29(21-19-20(26-11-25-19)27-12-28-21)10-18(31)30-15-4-5-16(30)9-22(32,8-15)7-13-2-3-14(23)6-17(13)24/h2-3,6,11-12,15-16,32H,4-5,7-10H2,1H3,(H,25,26,27,28)
InChIKeyQEMKUESRZSFHLK-UHFFFAOYSA-N
XLogP2.19
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone with MolForge

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Related Compounds

(1S,5S)-3-[(2,4-difluorophenyl)methyl]-N-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98262122
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
CID 119413297
1-[(1S,5S)-3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
CID 124884376
1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
CID 166187814
N-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 94646796
N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 51092559
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride
CID 119648151
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone;dihydrochloride
CID 120749357
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(7H-purin-6-yl)amino]ethanone
CID 75466648
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
CID 124777152
N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 124627986
3-[(2,4-difluorophenyl)methyl]-1-(7H-purin-6-yl)piperidine-3-carboxylic acid
CID 56872262

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
The IUPAC name of 1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone (CID 166191466) is 1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone.
What is the SMILES notation for 1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
The canonical SMILES for 1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone is CN(CC(=O)N1C2CCC1CC(O)(Cc1ccc(F)cc1F)C2)c1ncnc2nc[nH]c12.
What is the InChIKey of 1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
The InChIKey is QEMKUESRZSFHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O2/c1-29(21-19-20(26-11-25-19)27-12-28-21)10-18(31)30-15-4-5-16(30)9-22(32,8-15)7-13-2-3-14(23)6-17(13)24/h2-3,6,11-12,15-16,32H,4-5,7-10H2,1H3,(H,25,26,27,28).
What are the key properties of 1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone has a molecular weight of 442.47 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone is sourced from PubChem (CID 166191466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).