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

C18H18N6O2S — CID 135876368

IUPAC1-phenyl-6-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)c1noc([C@@H](C)Sc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1
InChIInChI=1S/C18H18N6O2S/c1-10(2)14-20-17(26-23-14)11(3)27-18-21-15-13(16(25)22-18)9-19-24(15)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,21,22,25)/t11-/m1/s1
InChIKeyZZLVNYSBGGQTIU-LLVKDONJSA-N
MW382.45 g/mol
LogP3.47
Rot. Bonds5

About 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

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 (PubChem CID 135876368) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-phenyl-6-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135876368
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name1-phenyl-6-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)c1noc([C@@H](C)Sc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1
InChIInChI=1S/C18H18N6O2S/c1-10(2)14-20-17(26-23-14)11(3)27-18-21-15-13(16(25)22-18)9-19-24(15)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,21,22,25)/t11-/m1/s1
InChIKeyZZLVNYSBGGQTIU-LLVKDONJSA-N
XLogP3.47
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
6-butan-2-ylsulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468804
1-(4-methylphenyl)-6-(1-phenylethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468340
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862
ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate
CID 135482436
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
(2R)-N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135585171
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 137309590
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 135842976
6-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137278294
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-prop-2-ynylpropanamide
CID 137300103
N-(methylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135623648

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1noc([C@@H](C)Sc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1.
What is the InChIKey of 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?
The InChIKey is ZZLVNYSBGGQTIU-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-10(2)14-20-17(26-23-14)11(3)27-18-21-15-13(16(25)22-18)9-19-24(15)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,21,22,25)/t11-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 382.45 g/mol, XLogP of 3.47, 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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135876368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).