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

C22H21N5O2S — CID 136637814

IUPAC2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCc1ccccc1-n1ncc2c(=O)[nH]c(SCC(=O)NCCc3ccccc3)nc21
InChIInChI=1S/C22H21N5O2S/c1-15-7-5-6-10-18(15)27-20-17(13-24-27)21(29)26-22(25-20)30-14-19(28)23-12-11-16-8-3-2-4-9-16/h2-10,13H,11-12,14H2,1H3,(H,23,28)(H,25,26,29)
InChIKeyIKVLIMLJDBSCDF-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.87
Rot. Bonds7

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

2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 136637814) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID136637814
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCc1ccccc1-n1ncc2c(=O)[nH]c(SCC(=O)NCCc3ccccc3)nc21
InChIInChI=1S/C22H21N5O2S/c1-15-7-5-6-10-18(15)27-20-17(13-24-27)21(29)26-22(25-20)30-14-19(28)23-12-11-16-8-3-2-4-9-16/h2-10,13H,11-12,14H2,1H3,(H,23,28)(H,25,26,29)
InChIKeyIKVLIMLJDBSCDF-UHFFFAOYSA-N
XLogP2.87
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637843
2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenylacetamide
CID 136637771
2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637770
2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 135870110
6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637831
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637927
N-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135909293
2-[[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 136637506
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 135466668
N-(2-methylphenyl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637888
2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide
CID 135884273
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 136960038

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 136637814) is 2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide is Cc1ccccc1-n1ncc2c(=O)[nH]c(SCC(=O)NCCc3ccccc3)nc21.
What is the InChIKey of 2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is IKVLIMLJDBSCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-15-7-5-6-10-18(15)27-20-17(13-24-27)21(29)26-22(25-20)30-14-19(28)23-12-11-16-8-3-2-4-9-16/h2-10,13H,11-12,14H2,1H3,(H,23,28)(H,25,26,29).
What are the key properties of 2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 419.51 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 136637814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).