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

C23H23N5O3 — CID 135912160

IUPAC6-[[2-(2-methoxy-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)ccn1
InChIInChI=1S/C23H23N5O3/c1-30-21-13-16(6-9-24-21)18-5-3-2-4-15(18)12-20-26-22-19(23(29)27-20)14-25-28(22)17-7-10-31-11-8-17/h2-6,9,13-14,17H,7-8,10-12H2,1H3,(H,26,27,29)
InChIKeyPCTZJZLBTKFYBM-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.13
Rot. Bonds5

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

6-[[2-(2-methoxy-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135912160) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 6-[[2-(2-methoxy-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[2-(2-methoxy-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135912160
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name6-[[2-(2-methoxy-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)ccn1
InChIInChI=1S/C23H23N5O3/c1-30-21-13-16(6-9-24-21)18-5-3-2-4-15(18)12-20-26-22-19(23(29)27-20)14-25-28(22)17-7-10-31-11-8-17/h2-6,9,13-14,17H,7-8,10-12H2,1H3,(H,26,27,29)
InChIKeyPCTZJZLBTKFYBM-UHFFFAOYSA-N
XLogP3.13
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-methoxy-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[2-(2-methoxy-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135912160) is 6-[[2-(2-methoxy-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[2-(2-methoxy-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[2-(2-methoxy-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1cc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)ccn1.
What is the InChIKey of 6-[[2-(2-methoxy-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PCTZJZLBTKFYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-30-21-13-16(6-9-24-21)18-5-3-2-4-15(18)12-20-26-22-19(23(29)27-20)14-25-28(22)17-7-10-31-11-8-17/h2-6,9,13-14,17H,7-8,10-12H2,1H3,(H,26,27,29).
What are the key properties of 6-[[2-(2-methoxy-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[2-(2-methoxy-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 417.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-methoxy-4-pyridinyl)phenyl]methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135912160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).