2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde

C23H21FN6O3 — CID 162652769

IUPAC2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde
SMILESO=Cc1cccnc1N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C23H21FN6O3/c24-17-3-5-18(6-4-17)30-21-19(12-27-30)22(32)29(15-26-21)14-23(33)7-10-28(11-8-23)20-16(13-31)2-1-9-25-20/h1-6,9,12-13,15,33H,7-8,10-11,14H2
InChIKeyPFNPQNJCIDPWPT-UHFFFAOYSA-N
MW448.46 g/mol
LogP1.96
Rot. Bonds5

About 2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde

2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde (PubChem CID 162652769) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is 2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde
PubChem CID162652769
Molecular FormulaC23H21FN6O3
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde
SMILESO=Cc1cccnc1N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C23H21FN6O3/c24-17-3-5-18(6-4-17)30-21-19(12-27-30)22(32)29(15-26-21)14-23(33)7-10-28(11-8-23)20-16(13-31)2-1-9-25-20/h1-6,9,12-13,15,33H,7-8,10-11,14H2
InChIKeyPFNPQNJCIDPWPT-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 2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde?
The IUPAC name of 2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde (CID 162652769) is 2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde is O=Cc1cccnc1N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde?
The InChIKey is PFNPQNJCIDPWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3/c24-17-3-5-18(6-4-17)30-21-19(12-27-30)22(32)29(15-26-21)14-23(33)7-10-28(11-8-23)20-16(13-31)2-1-9-25-20/h1-6,9,12-13,15,33H,7-8,10-11,14H2.
What are the key properties of 2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde?
2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-3-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 2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 162652769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).