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

C23H22FN5O2 — CID 134458574

IUPAC6-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methyl-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1c(Cc2ccc(-c3cccc(F)n3)cc2)nc2c(cnn2C2CCOCC2)c1=O
InChIInChI=1S/C23H22FN5O2/c1-28-21(13-15-5-7-16(8-6-15)19-3-2-4-20(24)26-19)27-22-18(23(28)30)14-25-29(22)17-9-11-31-12-10-17/h2-8,14,17H,9-13H2,1H3
InChIKeyKRFUEFMKMDEURL-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.27
Rot. Bonds4

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

6-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methyl-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 134458574) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 6-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methyl-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methyl-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID134458574
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name6-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methyl-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1c(Cc2ccc(-c3cccc(F)n3)cc2)nc2c(cnn2C2CCOCC2)c1=O
InChIInChI=1S/C23H22FN5O2/c1-28-21(13-15-5-7-16(8-6-15)19-3-2-4-20(24)26-19)27-22-18(23(28)30)14-25-29(22)17-9-11-31-12-10-17/h2-8,14,17H,9-13H2,1H3
InChIKeyKRFUEFMKMDEURL-UHFFFAOYSA-N
XLogP3.27
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methyl-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methyl-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-4-one (CID 134458574) is 6-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methyl-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methyl-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methyl-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-4-one is Cn1c(Cc2ccc(-c3cccc(F)n3)cc2)nc2c(cnn2C2CCOCC2)c1=O.
What is the InChIKey of 6-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methyl-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KRFUEFMKMDEURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-28-21(13-15-5-7-16(8-6-15)19-3-2-4-20(24)26-19)27-22-18(23(28)30)14-25-29(22)17-9-11-31-12-10-17/h2-8,14,17H,9-13H2,1H3.
What are the key properties of 6-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methyl-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-4-one?
6-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methyl-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 419.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-methyl-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 134458574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).