4-[2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]benzonitrile

C24H21N5O2 — CID 135912163

IUPAC4-[2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)cc1
InChIInChI=1S/C24H21N5O2/c25-14-16-5-7-17(8-6-16)20-4-2-1-3-18(20)13-22-27-23-21(24(30)28-22)15-26-29(23)19-9-11-31-12-10-19/h1-8,15,19H,9-13H2,(H,27,28,30)
InChIKeyJRTXAXVPJIXBMP-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.60
Rot. Bonds4

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

4-[2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]benzonitrile (PubChem CID 135912163) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-[2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]benzonitrile
PubChem CID135912163
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name4-[2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)cc1
InChIInChI=1S/C24H21N5O2/c25-14-16-5-7-17(8-6-16)20-4-2-1-3-18(20)13-22-27-23-21(24(30)28-22)15-26-29(23)19-9-11-31-12-10-19/h1-8,15,19H,9-13H2,(H,27,28,30)
InChIKeyJRTXAXVPJIXBMP-UHFFFAOYSA-N
XLogP3.60
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 4-[2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]benzonitrile (CID 135912163) is 4-[2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 4-[2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The InChIKey is JRTXAXVPJIXBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c25-14-16-5-7-17(8-6-16)20-4-2-1-3-18(20)13-22-27-23-21(24(30)28-22)15-26-29(23)19-9-11-31-12-10-19/h1-8,15,19H,9-13H2,(H,27,28,30).
What are the key properties of 4-[2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
4-[2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]benzonitrile has a molecular weight of 411.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 135912163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).