1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H21N5O2 — CID 135912143

IUPAC1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2-n2cccc2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C21H21N5O2/c27-21-17-14-22-26(16-7-11-28-12-8-16)20(17)23-19(24-21)13-15-5-1-2-6-18(15)25-9-3-4-10-25/h1-6,9-10,14,16H,7-8,11-13H2,(H,23,24,27)
InChIKeyQFLBFTRRZFIVLJ-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.85
Rot. Bonds4

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

1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135912143) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135912143
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2-n2cccc2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C21H21N5O2/c27-21-17-14-22-26(16-7-11-28-12-8-16)20(17)23-19(24-21)13-15-5-1-2-6-18(15)25-9-3-4-10-25/h1-6,9-10,14,16H,7-8,11-13H2,(H,23,24,27)
InChIKeyQFLBFTRRZFIVLJ-UHFFFAOYSA-N
XLogP2.85
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135912143) is 1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccccc2-n2cccc2)nc2c1cnn2C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QFLBFTRRZFIVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c27-21-17-14-22-26(16-7-11-28-12-8-16)20(17)23-19(24-21)13-15-5-1-2-6-18(15)25-9-3-4-10-25/h1-6,9-10,14,16H,7-8,11-13H2,(H,23,24,27).
What are the key properties of 1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 375.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135912143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).