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

C26H26FN5O4 — CID 162668878

IUPACmethyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)cc1
InChIInChI=1S/C26H26FN5O4/c1-36-25(34)19-4-2-18(3-5-19)15-30-12-10-26(35,11-13-30)16-31-17-28-23-22(24(31)33)14-29-32(23)21-8-6-20(27)7-9-21/h2-9,14,17,35H,10-13,15-16H2,1H3
InChIKeyLDXNAHHICJUWMO-UHFFFAOYSA-N
MW491.52 g/mol
LogP2.54
Rot. Bonds6

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

methyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate (PubChem CID 162668878) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is methyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
PubChem CID162668878
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC Namemethyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)cc1
InChIInChI=1S/C26H26FN5O4/c1-36-25(34)19-4-2-18(3-5-19)15-30-12-10-26(35,11-13-30)16-31-17-28-23-22(24(31)33)14-29-32(23)21-8-6-20(27)7-9-21/h2-9,14,17,35H,10-13,15-16H2,1H3
InChIKeyLDXNAHHICJUWMO-UHFFFAOYSA-N
XLogP2.54
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate (CID 162668878) is methyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate?
The InChIKey is LDXNAHHICJUWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-36-25(34)19-4-2-18(3-5-19)15-30-12-10-26(35,11-13-30)16-31-17-28-23-22(24(31)33)14-29-32(23)21-8-6-20(27)7-9-21/h2-9,14,17,35H,10-13,15-16H2,1H3.
What are the key properties of methyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate?
methyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate has a molecular weight of 491.52 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 162668878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).