5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one

C26H24FN5O5 — CID 121437006

IUPAC5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C26H24FN5O5/c27-18-2-4-19(5-3-18)32-23-20(14-29-32)25(34)31(16-28-23)15-26(35)7-9-30(10-8-26)24(33)17-1-6-21-22(13-17)37-12-11-36-21/h1-6,13-14,16,35H,7-12,15H2
InChIKeyPMUCDXJMVFXGPO-UHFFFAOYSA-N
MW505.51 g/mol
LogP2.16
Rot. Bonds4

About 5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121437006) has the molecular formula C26H24FN5O5 and a molecular weight of 505.51 g/mol. Its IUPAC name is 5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121437006
Molecular FormulaC26H24FN5O5
Molecular Weight505.51 g/mol
Exact Mass505.18
IUPAC Name5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C26H24FN5O5/c27-18-2-4-19(5-3-18)32-23-20(14-29-32)25(34)31(16-28-23)15-26(35)7-9-30(10-8-26)24(33)17-1-6-21-22(13-17)37-12-11-36-21/h1-6,13-14,16,35H,7-12,15H2
InChIKeyPMUCDXJMVFXGPO-UHFFFAOYSA-N
XLogP2.16
TPSA111.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

5-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121436291
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121436212
5-[[1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121456833
4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 121436691
1-(3-bromophenyl)-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 146222107
1-(1-cyclopropylpyrazol-4-yl)-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436599
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436359
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436441
5-[[1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121436354
5-[[4-hydroxy-1-(1H-indazole-6-carbonyl)piperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121436816
N-[(4-fluorophenyl)methyl]-4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxamide
CID 121436377
4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxy-N-propan-2-ylpiperidine-1-carboxamide
CID 121456946

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 121437006) is 5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=C(c1ccc2c(c1)OCCO2)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PMUCDXJMVFXGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O5/c27-18-2-4-19(5-3-18)32-23-20(14-29-32)25(34)31(16-28-23)15-26(35)7-9-30(10-8-26)24(33)17-1-6-21-22(13-17)37-12-11-36-21/h1-6,13-14,16,35H,7-12,15H2.
What are the key properties of 5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 505.51 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121437006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).