methyl 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzoate

C26H24FN5O5 — CID 121435665

IUPACmethyl 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)cc1
InChIInChI=1S/C26H24FN5O5/c1-37-25(35)18-4-8-20(9-5-18)32-22-21(14-29-32)24(34)31(16-28-22)15-26(36)10-12-30(13-11-26)23(33)17-2-6-19(27)7-3-17/h2-9,14,16,36H,10-13,15H2,1H3
InChIKeyQWIAJHDTKJOHCY-UHFFFAOYSA-N
MW505.51 g/mol
LogP2.18
Rot. Bonds5

About methyl 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzoate

methyl 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzoate (PubChem CID 121435665) has the molecular formula C26H24FN5O5 and a molecular weight of 505.51 g/mol. Its IUPAC name is methyl 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzoate
PubChem CID121435665
Molecular FormulaC26H24FN5O5
Molecular Weight505.51 g/mol
Exact Mass505.18
IUPAC Namemethyl 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)cc1
InChIInChI=1S/C26H24FN5O5/c1-37-25(35)18-4-8-20(9-5-18)32-22-21(14-29-32)24(34)31(16-28-22)15-26(36)10-12-30(13-11-26)23(33)17-2-6-19(27)7-3-17/h2-9,14,16,36H,10-13,15H2,1H3
InChIKeyQWIAJHDTKJOHCY-UHFFFAOYSA-N
XLogP2.18
TPSA119.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-[1-(4-chlorophenyl)-6-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-5-YL]benzoate
CID 9551023
Methyl 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162649296
Methyl 3-bromo-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162656558
Methyl 3-fluoro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162667031
Tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536248
2-[2-(4-Oxo-1-phenyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetylamino]-benzoic acid methyl ester
CID 650943
Ethyl 4-[6-methyl-1-(2-methylphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-5-YL]benzoate
CID 5307961
Methyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162668878
Tert-butyl 4-[4-carbamoyl-3-(4-propan-2-yloxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71535697
(4-Oxo-1-p-tolyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetic acid benzyl ester
CID 651518
benzyl 2-(1-(4-fluorophenyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetate
CID 3237048
Ethyl 4-[1-(2-chlorophenyl)-6-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-5-YL]benzoate
CID 9550264

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzoate?
The IUPAC name of methyl 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzoate (CID 121435665) is methyl 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzoate is COC(=O)c1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)cc1.
What is the InChIKey of methyl 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzoate?
The InChIKey is QWIAJHDTKJOHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O5/c1-37-25(35)18-4-8-20(9-5-18)32-22-21(14-29-32)24(34)31(16-28-22)15-26(36)10-12-30(13-11-26)23(33)17-2-6-19(27)7-3-17/h2-9,14,16,36H,10-13,15H2,1H3.
What are the key properties of methyl 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzoate?
methyl 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzoate has a molecular weight of 505.51 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]benzoate is sourced from PubChem (CID 121435665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).