2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide

C21H19N5O2S — CID 3550308

IUPAC2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)NCCc1ccccc1
InChIInChI=1S/C21H19N5O2S/c27-18(22-12-11-15-7-3-1-4-8-15)14-29-21-24-19-17(13-23-25-19)20(28)26(21)16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H,22,27)(H,23,25)
InChIKeyVPWYETIRVMJYLO-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.56
Rot. Bonds7

About 2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide

2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 3550308) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID3550308
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)NCCc1ccccc1
InChIInChI=1S/C21H19N5O2S/c27-18(22-12-11-15-7-3-1-4-8-15)14-29-21-24-19-17(13-23-25-19)20(28)26(21)16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H,22,27)(H,23,25)
InChIKeyVPWYETIRVMJYLO-UHFFFAOYSA-N
XLogP2.56
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide (CID 3550308) is 2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide is O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)NCCc1ccccc1.
What is the InChIKey of 2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is VPWYETIRVMJYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c27-18(22-12-11-15-7-3-1-4-8-15)14-29-21-24-19-17(13-23-25-19)20(28)26(21)16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H,22,27)(H,23,25).
What are the key properties of 2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 405.48 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 3550308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).