5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(triazol-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

C26H23FN8O3 — CID 121435726

IUPAC5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(triazol-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-n4ccnn4)cc3)c2=O)CC1
InChIInChI=1S/C26H23FN8O3/c27-19-3-1-18(2-4-19)24(36)32-12-9-26(38,10-13-32)16-33-17-28-23-22(25(33)37)15-30-35(23)21-7-5-20(6-8-21)34-14-11-29-31-34/h1-8,11,14-15,17,38H,9-10,12-13,16H2
InChIKeyPHAADGRFCFSOTO-UHFFFAOYSA-N
MW514.52 g/mol
LogP1.97
Rot. Bonds5

About 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(triazol-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(triazol-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121435726) has the molecular formula C26H23FN8O3 and a molecular weight of 514.52 g/mol. Its IUPAC name is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(triazol-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(triazol-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121435726
Molecular FormulaC26H23FN8O3
Molecular Weight514.52 g/mol
Exact Mass514.19
IUPAC Name5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(triazol-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-n4ccnn4)cc3)c2=O)CC1
InChIInChI=1S/C26H23FN8O3/c27-19-3-1-18(2-4-19)24(36)32-12-9-26(38,10-13-32)16-33-17-28-23-22(25(33)37)15-30-35(23)21-7-5-20(6-8-21)34-14-11-29-31-34/h1-8,11,14-15,17,38H,9-10,12-13,16H2
InChIKeyPHAADGRFCFSOTO-UHFFFAOYSA-N
XLogP1.97
TPSA123.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(S)-5-((1-(4,4-difluoro-3-(3-fluoro-1H-pyrazol-1-yl)butanoyl)-4-hydroxypiperidin-4-yl)methyl)-1-(4-fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 121457027
5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 155539687
1-(4-Fluorophenyl)-5-[[1-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 162652494
7-(4-Fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]imidazo[5,1-f][1,2,4]triazin-4-one
CID 121435321
1-(4-Fluorophenyl)-5-[[4-hydroxy-1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 162642822
1-(4-Fluorophenyl)-5-[[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 162643043
2-[4-[[1-(4-Fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]pyridine-3-carbaldehyde
CID 162652769
1-(4-Fluorophenyl)-5-[[4-hydroxy-1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 162652924
5-[(1-Benzyl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 162660674
1-(4-Fluorophenyl)-5-[[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 162661617
4-[[4-[[1-(4-Fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 162665634
1-(4-Fluorophenyl)-5-[[4-hydroxy-1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 162667820

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(triazol-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(triazol-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121435726) is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(triazol-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(triazol-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(triazol-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-n4ccnn4)cc3)c2=O)CC1.
What is the InChIKey of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(triazol-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PHAADGRFCFSOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN8O3/c27-19-3-1-18(2-4-19)24(36)32-12-9-26(38,10-13-32)16-33-17-28-23-22(25(33)37)15-30-35(23)21-7-5-20(6-8-21)34-14-11-29-31-34/h1-8,11,14-15,17,38H,9-10,12-13,16H2.
What are the key properties of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(triazol-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(triazol-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 514.52 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(triazol-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121435726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).