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

C22H26FN5O2 — CID 136613081

IUPAC6-[(1R)-1-(3-benzyl-3-fluoroazetidin-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(F)(Cc2ccccc2)C1
InChIInChI=1S/C22H26FN5O2/c1-15(27-13-22(23,14-27)11-16-5-3-2-4-6-16)19-25-20-18(21(29)26-19)12-24-28(20)17-7-9-30-10-8-17/h2-6,12,15,17H,7-11,13-14H2,1H3,(H,25,26,29)/t15-/m1/s1
InChIKeyUUXWBMKQSULUBW-OAHLLOKOSA-N
MW411.48 g/mol
LogP2.80
Rot. Bonds5

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

6-[(1R)-1-(3-benzyl-3-fluoroazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136613081) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 6-[(1R)-1-(3-benzyl-3-fluoroazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1R)-1-(3-benzyl-3-fluoroazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136613081
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name6-[(1R)-1-(3-benzyl-3-fluoroazetidin-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(F)(Cc2ccccc2)C1
InChIInChI=1S/C22H26FN5O2/c1-15(27-13-22(23,14-27)11-16-5-3-2-4-6-16)19-25-20-18(21(29)26-19)12-24-28(20)17-7-9-30-10-8-17/h2-6,12,15,17H,7-11,13-14H2,1H3,(H,25,26,29)/t15-/m1/s1
InChIKeyUUXWBMKQSULUBW-OAHLLOKOSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-(3-benzyl-3-fluoroazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1R)-1-(3-benzyl-3-fluoroazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136613081) is 6-[(1R)-1-(3-benzyl-3-fluoroazetidin-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-benzyl-3-fluoroazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1R)-1-(3-benzyl-3-fluoroazetidin-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(F)(Cc2ccccc2)C1.
What is the InChIKey of 6-[(1R)-1-(3-benzyl-3-fluoroazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is UUXWBMKQSULUBW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-15(27-13-22(23,14-27)11-16-5-3-2-4-6-16)19-25-20-18(21(29)26-19)12-24-28(20)17-7-9-30-10-8-17/h2-6,12,15,17H,7-11,13-14H2,1H3,(H,25,26,29)/t15-/m1/s1.
What are the key properties of 6-[(1R)-1-(3-benzyl-3-fluoroazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(1R)-1-(3-benzyl-3-fluoroazetidin-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 2.80, 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-benzyl-3-fluoroazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136613081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).