6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H20N6O3 — CID 135912128

IUPAC6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)no1
InChIInChI=1S/C20H20N6O3/c1-12-22-18(25-29-12)15-5-3-2-4-13(15)10-17-23-19-16(20(27)24-17)11-21-26(19)14-6-8-28-9-7-14/h2-5,11,14H,6-10H2,1H3,(H,23,24,27)
InChIKeyARHMNQOVZOVUIW-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.42
Rot. Bonds4

About 6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135912128) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135912128
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)no1
InChIInChI=1S/C20H20N6O3/c1-12-22-18(25-29-12)15-5-3-2-4-13(15)10-17-23-19-16(20(27)24-17)11-21-26(19)14-6-8-28-9-7-14/h2-5,11,14H,6-10H2,1H3,(H,23,24,27)
InChIKeyARHMNQOVZOVUIW-UHFFFAOYSA-N
XLogP2.42
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135912128) is 6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)no1.
What is the InChIKey of 6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ARHMNQOVZOVUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-12-22-18(25-29-12)15-5-3-2-4-13(15)10-17-23-19-16(20(27)24-17)11-21-26(19)14-6-8-28-9-7-14/h2-5,11,14H,6-10H2,1H3,(H,23,24,27).
What are the key properties of 6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 392.42 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135912128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).