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

C22H27N5O3 — CID 137292407

IUPAC6-[(1R)-1-(3-benzyl-3-hydroxyazetidin-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(O)(Cc2ccccc2)C1
InChIInChI=1S/C22H27N5O3/c1-15(26-13-22(29,14-26)11-16-5-3-2-4-6-16)19-24-20-18(21(28)25-19)12-23-27(20)17-7-9-30-10-8-17/h2-6,12,15,17,29H,7-11,13-14H2,1H3,(H,24,25,28)/t15-/m1/s1
InChIKeyZRGHJVPZDYIMTF-OAHLLOKOSA-N
MW409.49 g/mol
LogP1.82
Rot. Bonds5

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

6-[(1R)-1-(3-benzyl-3-hydroxyazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137292407) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 6-[(1R)-1-(3-benzyl-3-hydroxyazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1R)-1-(3-benzyl-3-hydroxyazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137292407
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name6-[(1R)-1-(3-benzyl-3-hydroxyazetidin-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(O)(Cc2ccccc2)C1
InChIInChI=1S/C22H27N5O3/c1-15(26-13-22(29,14-26)11-16-5-3-2-4-6-16)19-24-20-18(21(28)25-19)12-23-27(20)17-7-9-30-10-8-17/h2-6,12,15,17,29H,7-11,13-14H2,1H3,(H,24,25,28)/t15-/m1/s1
InChIKeyZRGHJVPZDYIMTF-OAHLLOKOSA-N
XLogP1.82
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-(3-benzyl-3-hydroxyazetidin-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-hydroxyazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137292407) is 6-[(1R)-1-(3-benzyl-3-hydroxyazetidin-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-hydroxyazetidin-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-hydroxyazetidin-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(O)(Cc2ccccc2)C1.
What is the InChIKey of 6-[(1R)-1-(3-benzyl-3-hydroxyazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZRGHJVPZDYIMTF-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-15(26-13-22(29,14-26)11-16-5-3-2-4-6-16)19-24-20-18(21(28)25-19)12-23-27(20)17-7-9-30-10-8-17/h2-6,12,15,17,29H,7-11,13-14H2,1H3,(H,24,25,28)/t15-/m1/s1.
What are the key properties of 6-[(1R)-1-(3-benzyl-3-hydroxyazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(1R)-1-(3-benzyl-3-hydroxyazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 409.49 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-(3-benzyl-3-hydroxyazetidin-1-yl)ethyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137292407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).