1-phenyl-6-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H16N6O2S — CID 135929669

IUPAC1-phenyl-6-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H16N6O2S/c1-13(19-25-26-20(29-19)14-8-4-2-5-9-14)30-21-23-17-16(18(28)24-21)12-22-27(17)15-10-6-3-7-11-15/h2-13H,1H3,(H,23,24,28)/t13-/m1/s1
InChIKeyASPUQTYDUSHZGM-CYBMUJFWSA-N
MW416.47 g/mol
LogP4.01
Rot. Bonds5

About 1-phenyl-6-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-phenyl-6-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135929669) has the molecular formula C21H16N6O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is 1-phenyl-6-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-phenyl-6-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135929669
Molecular FormulaC21H16N6O2S
Molecular Weight416.47 g/mol
Exact Mass416.11
IUPAC Name1-phenyl-6-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H16N6O2S/c1-13(19-25-26-20(29-19)14-8-4-2-5-9-14)30-21-23-17-16(18(28)24-21)12-22-27(17)15-10-6-3-7-11-15/h2-13H,1H3,(H,23,24,28)/t13-/m1/s1
InChIKeyASPUQTYDUSHZGM-CYBMUJFWSA-N
XLogP4.01
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-phenyl-6-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135876368
1-(4-methylphenyl)-6-(1-phenylethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468340
6-butan-2-ylsulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468804
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862
(2R)-N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135585171
ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate
CID 135482436
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 135842976
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 137309590
6-[(1R)-1-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]ethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135890783
N-(methylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135623648
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide
CID 135930587
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-prop-2-ynylpropanamide
CID 137300103

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-phenyl-6-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135929669) is 1-phenyl-6-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-phenyl-6-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-phenyl-6-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1nnc(-c2ccccc2)o1.
What is the InChIKey of 1-phenyl-6-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ASPUQTYDUSHZGM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H16N6O2S/c1-13(19-25-26-20(29-19)14-8-4-2-5-9-14)30-21-23-17-16(18(28)24-21)12-22-27(17)15-10-6-3-7-11-15/h2-13H,1H3,(H,23,24,28)/t13-/m1/s1.
What are the key properties of 1-phenyl-6-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-phenyl-6-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 416.47 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135929669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).