6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one

C20H17FN4OS — CID 53050250

IUPAC6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCn1ncc2nc(SCc3ccc(F)cc3)n(Cc3ccccc3)c(=O)c21
InChIInChI=1S/C20H17FN4OS/c1-24-18-17(11-22-24)23-20(27-13-15-7-9-16(21)10-8-15)25(19(18)26)12-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3
InChIKeyPIYMTNWZKOFFHM-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.61
Rot. Bonds5

About 6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one

6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 53050250) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is 6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
PubChem CID53050250
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCn1ncc2nc(SCc3ccc(F)cc3)n(Cc3ccccc3)c(=O)c21
InChIInChI=1S/C20H17FN4OS/c1-24-18-17(11-22-24)23-20(27-13-15-7-9-16(21)10-8-15)25(19(18)26)12-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3
InChIKeyPIYMTNWZKOFFHM-UHFFFAOYSA-N
XLogP3.61
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 53050251
2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide
CID 53206517
2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 51365215
2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 53050237
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040
2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide
CID 53050247
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 3609799
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 4587733
4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
CID 46351229
7-[(3-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 1016149
N-benzyl-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2531105

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one (CID 53050250) is 6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one is Cn1ncc2nc(SCc3ccc(F)cc3)n(Cc3ccccc3)c(=O)c21.
What is the InChIKey of 6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is PIYMTNWZKOFFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS/c1-24-18-17(11-22-24)23-20(27-13-15-7-9-16(21)10-8-15)25(19(18)26)12-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3.
What are the key properties of 6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one?
6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 380.45 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 53050250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).