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

C20H17FN4OS — CID 3530664

IUPAC5-(4-ethylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1ccc(-n2c(SCc3ccccc3F)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C20H17FN4OS/c1-2-13-7-9-15(10-8-13)25-19(26)16-11-22-24-18(16)23-20(25)27-12-14-5-3-4-6-17(14)21/h3-11H,2,12H2,1H3,(H,22,24)
InChIKeyWWQAOYXMJYFHBZ-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.10
Rot. Bonds5

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

5-(4-ethylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 3530664) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-ethylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID3530664
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name5-(4-ethylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1ccc(-n2c(SCc3ccccc3F)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C20H17FN4OS/c1-2-13-7-9-15(10-8-13)25-19(26)16-11-22-24-18(16)23-20(25)27-12-14-5-3-4-6-17(14)21/h3-11H,2,12H2,1H3,(H,22,24)
InChIKeyWWQAOYXMJYFHBZ-UHFFFAOYSA-N
XLogP4.10
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(4-ethylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 3530664) is 5-(4-ethylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-ethylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-ethylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1ccc(-n2c(SCc3ccccc3F)nc3[nH]ncc3c2=O)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WWQAOYXMJYFHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS/c1-2-13-7-9-15(10-8-13)25-19(26)16-11-22-24-18(16)23-20(25)27-12-14-5-3-4-6-17(14)21/h3-11H,2,12H2,1H3,(H,22,24).
What are the key properties of 5-(4-ethylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
5-(4-ethylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 380.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-6-[(2-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 3530664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).