5-(2-ethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

C20H17FN4O2S — CID 6617019

IUPAC5-(2-ethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCOc1ccccc1-n1c(SCc2ccccc2F)nc2[nH]ncc2c1=O
InChIInChI=1S/C20H17FN4O2S/c1-2-27-17-10-6-5-9-16(17)25-19(26)14-11-22-24-18(14)23-20(25)28-12-13-7-3-4-8-15(13)21/h3-11H,2,12H2,1H3,(H,22,24)
InChIKeyKKHKJKNXXLYPDP-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.94
Rot. Bonds6

About 5-(2-ethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

5-(2-ethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 6617019) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-(2-ethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-ethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID6617019
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name5-(2-ethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCOc1ccccc1-n1c(SCc2ccccc2F)nc2[nH]ncc2c1=O
InChIInChI=1S/C20H17FN4O2S/c1-2-27-17-10-6-5-9-16(17)25-19(26)14-11-22-24-18(14)23-20(25)28-12-13-7-3-4-8-15(13)21/h3-11H,2,12H2,1H3,(H,22,24)
InChIKeyKKHKJKNXXLYPDP-UHFFFAOYSA-N
XLogP3.94
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(2-ethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 6617019) is 5-(2-ethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-ethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-ethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is CCOc1ccccc1-n1c(SCc2ccccc2F)nc2[nH]ncc2c1=O.
What is the InChIKey of 5-(2-ethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KKHKJKNXXLYPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-2-27-17-10-6-5-9-16(17)25-19(26)14-11-22-24-18(14)23-20(25)28-12-13-7-3-4-8-15(13)21/h3-11H,2,12H2,1H3,(H,22,24).
What are the key properties of 5-(2-ethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
5-(2-ethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 396.45 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 6617019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).