6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H14FN5OS2 — CID 137300074

IUPAC6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2csc(-c3ccc(F)cc3)n2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C21H14FN5OS2/c22-14-8-6-13(7-9-14)20-24-15(11-29-20)12-30-21-25-18-17(19(28)26-21)10-23-27(18)16-4-2-1-3-5-16/h1-11H,12H2,(H,25,26,28)
InChIKeyUKZONWGZIFANGQ-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.66
Rot. Bonds5

About 6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137300074) has the molecular formula C21H14FN5OS2 and a molecular weight of 435.51 g/mol. Its IUPAC name is 6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137300074
Molecular FormulaC21H14FN5OS2
Molecular Weight435.51 g/mol
Exact Mass435.06
IUPAC Name6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2csc(-c3ccc(F)cc3)n2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C21H14FN5OS2/c22-14-8-6-13(7-9-14)20-24-15(11-29-20)12-30-21-25-18-17(19(28)26-21)10-23-27(18)16-4-2-1-3-5-16/h1-11H,12H2,(H,25,26,28)
InChIKeyUKZONWGZIFANGQ-UHFFFAOYSA-N
XLogP4.66
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-phenyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135758852
1-(4-fluorophenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135423587
6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135498660
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 16612127
6-benzylsulfanyl-1-(4-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135526681
6-[(5-fluoro-1,3-benzoxazol-2-yl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 146636640
6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136934134
6-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272667
benzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
CID 135847534
1-(4-methylphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135529304
6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135883521
4-[4-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 55998047

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137300074) is 6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(SCc2csc(-c3ccc(F)cc3)n2)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is UKZONWGZIFANGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5OS2/c22-14-8-6-13(7-9-14)20-24-15(11-29-20)12-30-21-25-18-17(19(28)26-21)10-23-27(18)16-4-2-1-3-5-16/h1-11H,12H2,(H,25,26,28).
What are the key properties of 6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 435.51 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137300074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).