1-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one

C18H20N4OS — CID 2044932

IUPAC1-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1ncnc2c1cnn2Cc1ccccc1
InChIInChI=1S/C18H20N4OS/c1-18(2,3)15(23)11-24-17-14-9-21-22(16(14)19-12-20-17)10-13-7-5-4-6-8-13/h4-9,12H,10-11H2,1-3H3
InChIKeyVIQHQHLLIXYAPB-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.58
Rot. Bonds5

About 1-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one

1-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one (PubChem CID 2044932) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one
PubChem CID2044932
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name1-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1ncnc2c1cnn2Cc1ccccc1
InChIInChI=1S/C18H20N4OS/c1-18(2,3)15(23)11-24-17-14-9-21-22(16(14)19-12-20-17)10-13-7-5-4-6-8-13/h4-9,12H,10-11H2,1-3H3
InChIKeyVIQHQHLLIXYAPB-UHFFFAOYSA-N
XLogP3.58
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one (CID 2044932) is 1-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CSc1ncnc2c1cnn2Cc1ccccc1.
What is the InChIKey of 1-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one?
The InChIKey is VIQHQHLLIXYAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-18(2,3)15(23)11-24-17-14-9-21-22(16(14)19-12-20-17)10-13-7-5-4-6-8-13/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 1-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one?
1-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one has a molecular weight of 340.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 2044932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).