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

C27H26FN5O4 — CID 121436291

IUPAC5-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(c1ccc2c(c1)CCCO2)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C27H26FN5O4/c28-20-4-6-21(7-5-20)33-24-22(15-30-33)26(35)32(17-29-24)16-27(36)9-11-31(12-10-27)25(34)19-3-8-23-18(14-19)2-1-13-37-23/h3-8,14-15,17,36H,1-2,9-13,16H2
InChIKeyPLNPJRIRNAALSZ-UHFFFAOYSA-N
MW503.53 g/mol
LogP2.71
Rot. Bonds4

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

5-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121436291) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is 5-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121436291
Molecular FormulaC27H26FN5O4
Molecular Weight503.53 g/mol
Exact Mass503.20
IUPAC Name5-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(c1ccc2c(c1)CCCO2)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C27H26FN5O4/c28-20-4-6-21(7-5-20)33-24-22(15-30-33)26(35)32(17-29-24)16-27(36)9-11-31(12-10-27)25(34)19-3-8-23-18(14-19)2-1-13-37-23/h3-8,14-15,17,36H,1-2,9-13,16H2
InChIKeyPLNPJRIRNAALSZ-UHFFFAOYSA-N
XLogP2.71
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121436212
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
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
1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436814
4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxy-N-propan-2-ylpiperidine-1-carboxamide
CID 121456946
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-[[1-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121435928

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 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) is 5-[[1-(3,4-dihydro-2H-chromene-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-(3,4-dihydro-2H-chromene-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=C(c1ccc2c(c1)CCCO2)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 5-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PLNPJRIRNAALSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4/c28-20-4-6-21(7-5-20)33-24-22(15-30-33)26(35)32(17-29-24)16-27(36)9-11-31(12-10-27)25(34)19-3-8-23-18(14-19)2-1-13-37-23/h3-8,14-15,17,36H,1-2,9-13,16H2.
What are the key properties of 5-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 503.53 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121436291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).