6-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-2-carbaldehyde

C23H21FN6O3 — CID 162667061

IUPAC6-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-2-carbaldehyde
SMILESO=Cc1cccc(N2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)n1
InChIInChI=1S/C23H21FN6O3/c24-16-4-6-18(7-5-16)30-21-19(12-26-30)22(32)29(15-25-21)14-23(33)8-10-28(11-9-23)20-3-1-2-17(13-31)27-20/h1-7,12-13,15,33H,8-11,14H2
InChIKeyHPLVXLFCTSYRMI-UHFFFAOYSA-N
MW448.46 g/mol
LogP1.96
Rot. Bonds5

About 6-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-2-carbaldehyde

6-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-2-carbaldehyde (PubChem CID 162667061) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is 6-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-2-carbaldehyde
PubChem CID162667061
Molecular FormulaC23H21FN6O3
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name6-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-2-carbaldehyde
SMILESO=Cc1cccc(N2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)n1
InChIInChI=1S/C23H21FN6O3/c24-16-4-6-18(7-5-16)30-21-19(12-26-30)22(32)29(15-25-21)14-23(33)8-10-28(11-9-23)20-3-1-2-17(13-31)27-20/h1-7,12-13,15,33H,8-11,14H2
InChIKeyHPLVXLFCTSYRMI-UHFFFAOYSA-N
XLogP1.96
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-2-carbaldehyde?
The IUPAC name of 6-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-2-carbaldehyde (CID 162667061) is 6-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-2-carbaldehyde.
What is the SMILES notation for 6-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-2-carbaldehyde?
The canonical SMILES for 6-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-2-carbaldehyde is O=Cc1cccc(N2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)n1.
What is the InChIKey of 6-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-2-carbaldehyde?
The InChIKey is HPLVXLFCTSYRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3/c24-16-4-6-18(7-5-16)30-21-19(12-26-30)22(32)29(15-25-21)14-23(33)8-10-28(11-9-23)20-3-1-2-17(13-31)27-20/h1-7,12-13,15,33H,8-11,14H2.
What are the key properties of 6-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-2-carbaldehyde?
6-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-2-carbaldehyde has a molecular weight of 448.46 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-2-carbaldehyde is sourced from PubChem (CID 162667061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).