6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H21FN6O2S — CID 136934134

IUPAC6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H21FN6O2S/c24-16-6-8-17(9-7-16)28-10-12-29(13-11-28)20(31)15-33-23-26-21-19(22(32)27-23)14-25-30(21)18-4-2-1-3-5-18/h1-9,14H,10-13,15H2,(H,26,27,32)
InChIKeyHVBAFUOPTKNUOH-UHFFFAOYSA-N
MW464.53 g/mol
LogP2.69
Rot. Bonds5

About 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136934134) has the molecular formula C23H21FN6O2S and a molecular weight of 464.53 g/mol. Its IUPAC name is 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136934134
Molecular FormulaC23H21FN6O2S
Molecular Weight464.53 g/mol
Exact Mass464.14
IUPAC Name6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H21FN6O2S/c24-16-6-8-17(9-7-16)28-10-12-29(13-11-28)20(31)15-33-23-26-21-19(22(32)27-23)14-25-30(21)18-4-2-1-3-5-18/h1-9,14H,10-13,15H2,(H,26,27,32)
InChIKeyHVBAFUOPTKNUOH-UHFFFAOYSA-N
XLogP2.69
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873733
6-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135593920
1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135412427
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18561781
benzyl 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
CID 135847534
1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637879
6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135500472
6-(3,3-dimethyl-2-oxobutyl)sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135813345
N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135697638
N-[4-amino-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705725
1-(4-fluorophenyl)-6-methyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 16882521
N,N-diethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135543515

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136934134) is 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HVBAFUOPTKNUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S/c24-16-6-8-17(9-7-16)28-10-12-29(13-11-28)20(31)15-33-23-26-21-19(22(32)27-23)14-25-30(21)18-4-2-1-3-5-18/h1-9,14H,10-13,15H2,(H,26,27,32).
What are the key properties of 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 464.53 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136934134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).