6-[(1R)-1-[3-[(3-fluorophenyl)methyl]azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H26FN5O2 — CID 135873860

IUPAC6-[(1R)-1-[3-[(3-fluorophenyl)methyl]azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Cc2cccc(F)c2)C1
InChIInChI=1S/C22H26FN5O2/c1-14(27-12-16(13-27)9-15-3-2-4-17(23)10-15)20-25-21-19(22(29)26-20)11-24-28(21)18-5-7-30-8-6-18/h2-4,10-11,14,16,18H,5-9,12-13H2,1H3,(H,25,26,29)/t14-/m1/s1
InChIKeyBCTYJKPLCGAGFI-CQSZACIVSA-N
MW411.48 g/mol
LogP2.85
Rot. Bonds5

About 6-[(1R)-1-[3-[(3-fluorophenyl)methyl]azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(1R)-1-[3-[(3-fluorophenyl)methyl]azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135873860) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 6-[(1R)-1-[3-[(3-fluorophenyl)methyl]azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1R)-1-[3-[(3-fluorophenyl)methyl]azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135873860
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name6-[(1R)-1-[3-[(3-fluorophenyl)methyl]azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Cc2cccc(F)c2)C1
InChIInChI=1S/C22H26FN5O2/c1-14(27-12-16(13-27)9-15-3-2-4-17(23)10-15)20-25-21-19(22(29)26-20)11-24-28(21)18-5-7-30-8-6-18/h2-4,10-11,14,16,18H,5-9,12-13H2,1H3,(H,25,26,29)/t14-/m1/s1
InChIKeyBCTYJKPLCGAGFI-CQSZACIVSA-N
XLogP2.85
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-Benzyl-1-cyclopentyl-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
CID 135566500
6-[(3s,4s)-1-Benzyl-4-Methylpyrrolidin-3-Yl]-1-(1-Methylethyl)-1,5-Dihydro-4h-Pyrazolo[3,4-D]pyrimidin-4-One
CID 135566501
6-[(3S,4S)-1-(4-fluorobenzyl)-4-methylpyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135886489
6-Benzyl-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135908600
1-cyclopentyl-6-[(1R)-1-(3-phenylpyrrolidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873914
PDE-9 inhibitor
CID 135886459
6-[(3S,4S)-1-(3-fluorobenzyl)-4-methylpyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135886483
6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135886491
6-[(3S,4S)-1-(2-fluorobenzyl)-4-methylpyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135886495
2-(1-tert-butyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 3241861
rel-6-((3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 136236301
6-[(3R,4R)-3-fluoro-1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 145982175

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-[3-[(3-fluorophenyl)methyl]azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1R)-1-[3-[(3-fluorophenyl)methyl]azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135873860) is 6-[(1R)-1-[3-[(3-fluorophenyl)methyl]azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1R)-1-[3-[(3-fluorophenyl)methyl]azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1R)-1-[3-[(3-fluorophenyl)methyl]azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Cc2cccc(F)c2)C1.
What is the InChIKey of 6-[(1R)-1-[3-[(3-fluorophenyl)methyl]azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BCTYJKPLCGAGFI-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-14(27-12-16(13-27)9-15-3-2-4-17(23)10-15)20-25-21-19(22(29)26-20)11-24-28(21)18-5-7-30-8-6-18/h2-4,10-11,14,16,18H,5-9,12-13H2,1H3,(H,25,26,29)/t14-/m1/s1.
What are the key properties of 6-[(1R)-1-[3-[(3-fluorophenyl)methyl]azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(1R)-1-[3-[(3-fluorophenyl)methyl]azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 411.48 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-[3-[(3-fluorophenyl)methyl]azetidin-1-yl]ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135873860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).