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

C22H27N5O2 — CID 136613084

IUPAC6-[(1R)-1-(3-benzylazetidin-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(Cc2ccccc2)C1
InChIInChI=1S/C22H27N5O2/c1-15(26-13-17(14-26)11-16-5-3-2-4-6-16)20-24-21-19(22(28)25-20)12-23-27(21)18-7-9-29-10-8-18/h2-6,12,15,17-18H,7-11,13-14H2,1H3,(H,24,25,28)/t15-/m1/s1
InChIKeyFVAXLUMQHHCAJY-OAHLLOKOSA-N
MW393.49 g/mol
LogP2.71
Rot. Bonds5

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

6-[(1R)-1-(3-benzylazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136613084) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 6-[(1R)-1-(3-benzylazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1R)-1-(3-benzylazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136613084
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name6-[(1R)-1-(3-benzylazetidin-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(Cc2ccccc2)C1
InChIInChI=1S/C22H27N5O2/c1-15(26-13-17(14-26)11-16-5-3-2-4-6-16)20-24-21-19(22(28)25-20)12-23-27(21)18-7-9-29-10-8-18/h2-6,12,15,17-18H,7-11,13-14H2,1H3,(H,24,25,28)/t15-/m1/s1
InChIKeyFVAXLUMQHHCAJY-OAHLLOKOSA-N
XLogP2.71
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.71
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
trans-1-cyclopentyl-6-(4-methyl-1-(3-methylbenzyl)pyrrolidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135860086
1-cyclopentyl-6-[(1R)-1-(3-phenylpyrrolidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873914
trans-6-(1-benzyl-4-methylpyrrolidin-3-yl)-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135875901
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
N-benzyl-2-(1-(tert-butyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetamide
CID 3244301

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-(3-benzylazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1R)-1-(3-benzylazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136613084) is 6-[(1R)-1-(3-benzylazetidin-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-benzylazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1R)-1-(3-benzylazetidin-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(Cc2ccccc2)C1.
What is the InChIKey of 6-[(1R)-1-(3-benzylazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FVAXLUMQHHCAJY-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15(26-13-17(14-26)11-16-5-3-2-4-6-16)20-24-21-19(22(28)25-20)12-23-27(21)18-7-9-29-10-8-18/h2-6,12,15,17-18H,7-11,13-14H2,1H3,(H,24,25,28)/t15-/m1/s1.
What are the key properties of 6-[(1R)-1-(3-benzylazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(1R)-1-(3-benzylazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 393.49 g/mol, XLogP of 2.71, 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-benzylazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136613084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).