ethyl 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate

C27H27ClFN5O4 — CID 162646358

IUPACethyl 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)c(Cl)c1
InChIInChI=1S/C27H27ClFN5O4/c1-2-38-26(36)18-3-4-19(23(28)13-18)15-32-11-9-27(37,10-12-32)16-33-17-30-24-22(25(33)35)14-31-34(24)21-7-5-20(29)6-8-21/h3-8,13-14,17,37H,2,9-12,15-16H2,1H3
InChIKeyIIRGXXKZQFYBTP-UHFFFAOYSA-N
MW540.00 g/mol
LogP3.58
Rot. Bonds7

About ethyl 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate

ethyl 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate (PubChem CID 162646358) has the molecular formula C27H27ClFN5O4 and a molecular weight of 540.00 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
PubChem CID162646358
Molecular FormulaC27H27ClFN5O4
Molecular Weight540.00 g/mol
Exact Mass539.17
IUPAC Nameethyl 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)c(Cl)c1
InChIInChI=1S/C27H27ClFN5O4/c1-2-38-26(36)18-3-4-19(23(28)13-18)15-32-11-9-27(37,10-12-32)16-33-17-30-24-22(25(33)35)14-31-34(24)21-7-5-20(29)6-8-21/h3-8,13-14,17,37H,2,9-12,15-16H2,1H3
InChIKeyIIRGXXKZQFYBTP-UHFFFAOYSA-N
XLogP3.58
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.00
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate (CID 162646358) is ethyl 3-chloro-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 ethyl 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate is CCOC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate?
The InChIKey is IIRGXXKZQFYBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O4/c1-2-38-26(36)18-3-4-19(23(28)13-18)15-32-11-9-27(37,10-12-32)16-33-17-30-24-22(25(33)35)14-31-34(24)21-7-5-20(29)6-8-21/h3-8,13-14,17,37H,2,9-12,15-16H2,1H3.
What are the key properties of ethyl 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate?
ethyl 3-chloro-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 540.00 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-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 162646358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).