3,3-dimethyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-2-one

C17H18N4OS — CID 2653436

IUPAC3,3-dimethyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C17H18N4OS/c1-17(2,3)14(22)10-23-16-13-9-20-21(15(13)18-11-19-16)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3
InChIKeyHYJRKPXAWWPNRG-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.52
Rot. Bonds4

About 3,3-dimethyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-2-one

3,3-dimethyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-2-one (PubChem CID 2653436) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 3,3-dimethyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-2-one
PubChem CID2653436
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name3,3-dimethyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C17H18N4OS/c1-17(2,3)14(22)10-23-16-13-9-20-21(15(13)18-11-19-16)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3
InChIKeyHYJRKPXAWWPNRG-UHFFFAOYSA-N
XLogP3.52
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-2-one?
The IUPAC name of 3,3-dimethyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-2-one (CID 2653436) is 3,3-dimethyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-2-one is CC(C)(C)C(=O)CSc1ncnc2c1cnn2-c1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-2-one?
The InChIKey is HYJRKPXAWWPNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-17(2,3)14(22)10-23-16-13-9-20-21(15(13)18-11-19-16)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-2-one?
3,3-dimethyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-2-one has a molecular weight of 326.43 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutan-2-one is sourced from PubChem (CID 2653436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).