N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

C20H20N6O2S — CID 9319985

IUPACN-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCC(C)(C)c1cc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)on1
InChIInChI=1S/C20H20N6O2S/c1-20(2,3)15-9-17(28-25-15)24-16(27)11-29-19-14-10-23-26(18(14)21-12-22-19)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,24,27)
InChIKeyLTFXLTKMSXQAJT-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.83
Rot. Bonds5

About N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 9319985) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID9319985
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC NameN-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCC(C)(C)c1cc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)on1
InChIInChI=1S/C20H20N6O2S/c1-20(2,3)15-9-17(28-25-15)24-16(27)11-29-19-14-10-23-26(18(14)21-12-22-19)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,24,27)
InChIKeyLTFXLTKMSXQAJT-UHFFFAOYSA-N
XLogP3.83
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-methyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 18135032
N-[(1R)-1-phenylethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653457
N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2048715
N-(2-chloro-5-methylsulfonylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2662167
2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16507574
N-(2,6-difluorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 16507697
N-(4-chloro-2-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 3810099
N-(2,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 1140016
2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 3459415
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 16807866
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 16507709
propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 645916

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (CID 9319985) is N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is CC(C)(C)c1cc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)on1.
What is the InChIKey of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is LTFXLTKMSXQAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-20(2,3)15-9-17(28-25-15)24-16(27)11-29-19-14-10-23-26(18(14)21-12-22-19)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,24,27).
What are the key properties of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 408.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 9319985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).