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

C19H19N5O3 — CID 135908590

IUPAC4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile
SMILESCOc1ccc(C#N)c(Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)c1
InChIInChI=1S/C19H19N5O3/c1-26-15-3-2-12(10-20)13(8-15)9-17-22-18-16(19(25)23-17)11-21-24(18)14-4-6-27-7-5-14/h2-3,8,11,14H,4-7,9H2,1H3,(H,22,23,25)
InChIKeyWVIUOFJTDUDBNS-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.94
Rot. Bonds4

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

4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile (PubChem CID 135908590) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile
PubChem CID135908590
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile
SMILESCOc1ccc(C#N)c(Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)c1
InChIInChI=1S/C19H19N5O3/c1-26-15-3-2-12(10-20)13(8-15)9-17-22-18-16(19(25)23-17)11-21-24(18)14-4-6-27-7-5-14/h2-3,8,11,14H,4-7,9H2,1H3,(H,22,23,25)
InChIKeyWVIUOFJTDUDBNS-UHFFFAOYSA-N
XLogP1.94
TPSA105.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile?
The IUPAC name of 4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile (CID 135908590) is 4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile.
What is the SMILES notation for 4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile?
The canonical SMILES for 4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile is COc1ccc(C#N)c(Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)c1.
What is the InChIKey of 4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile?
The InChIKey is WVIUOFJTDUDBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-26-15-3-2-12(10-20)13(8-15)9-17-22-18-16(19(25)23-17)11-21-24(18)14-4-6-27-7-5-14/h2-3,8,11,14H,4-7,9H2,1H3,(H,22,23,25).
What are the key properties of 4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile?
4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile has a molecular weight of 365.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile is sourced from PubChem (CID 135908590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).