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

C17H17BrN4O2 — CID 135908546

IUPAC6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2Br)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C17H17BrN4O2/c18-14-4-2-1-3-11(14)9-15-20-16-13(17(23)21-15)10-19-22(16)12-5-7-24-8-6-12/h1-4,10,12H,5-9H2,(H,20,21,23)
InChIKeyFPPWYKRYZMZGKS-UHFFFAOYSA-N
MW389.25 g/mol
LogP2.82
Rot. Bonds3

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

6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135908546) has the molecular formula C17H17BrN4O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135908546
Molecular FormulaC17H17BrN4O2
Molecular Weight389.25 g/mol
Exact Mass388.05
IUPAC Name6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2Br)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C17H17BrN4O2/c18-14-4-2-1-3-11(14)9-15-20-16-13(17(23)21-15)10-19-22(16)12-5-7-24-8-6-12/h1-4,10,12H,5-9H2,(H,20,21,23)
InChIKeyFPPWYKRYZMZGKS-UHFFFAOYSA-N
XLogP2.82
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908672
1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135912143
1-(oxan-4-yl)-6-[[2-(1H-pyrazol-5-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135912172
1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135912138
6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908596
1-(oxan-4-yl)-6-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137255798
6-[(3-methoxy-2-pyridinyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908630
4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile
CID 135908590
1-(oxan-4-yl)-6-(3,3,3-trifluoropropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908588
1-(4-fluorocyclohexyl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135862984
1-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137176912
1-(oxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908626

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135908546) is 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccccc2Br)nc2c1cnn2C1CCOCC1.
What is the InChIKey of 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FPPWYKRYZMZGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2/c18-14-4-2-1-3-11(14)9-15-20-16-13(17(23)21-15)10-19-22(16)12-5-7-24-8-6-12/h1-4,10,12H,5-9H2,(H,20,21,23).
What are the key properties of 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 389.25 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135908546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).