N-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

C22H21N5O3S — CID 135909293

IUPACN-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1ncc2c(=O)[nH]c(SCC(=O)Nc3cccc(C)c3C)nc21
InChIInChI=1S/C22H21N5O3S/c1-13-7-6-8-16(14(13)2)24-19(28)12-31-22-25-20-15(21(29)26-22)11-23-27(20)17-9-4-5-10-18(17)30-3/h4-11H,12H2,1-3H3,(H,24,28)(H,25,26,29)
InChIKeyCKROJNRKAWNJNM-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.47
Rot. Bonds6

About N-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

N-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135909293) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135909293
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC NameN-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1ncc2c(=O)[nH]c(SCC(=O)Nc3cccc(C)c3C)nc21
InChIInChI=1S/C22H21N5O3S/c1-13-7-6-8-16(14(13)2)24-19(28)12-31-22-25-20-15(21(29)26-22)11-23-27(20)17-9-4-5-10-18(17)30-3/h4-11H,12H2,1-3H3,(H,24,28)(H,25,26,29)
InChIKeyCKROJNRKAWNJNM-UHFFFAOYSA-N
XLogP3.47
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-fluorophenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135437005
2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135928094
2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenylacetamide
CID 136637771
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135873736
2-[[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 136637506
N-methyl-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637843
2-[[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 136637521
N-(2-methylphenyl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637888
N-(5-chloro-2-methoxyphenyl)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637470
2-[[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 136637554
2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637770
N-(5-chloro-2-methoxyphenyl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637983

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135909293) is N-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is COc1ccccc1-n1ncc2c(=O)[nH]c(SCC(=O)Nc3cccc(C)c3C)nc21.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is CKROJNRKAWNJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-13-7-6-8-16(14(13)2)24-19(28)12-31-22-25-20-15(21(29)26-22)11-23-27(20)17-9-4-5-10-18(17)30-3/h4-11H,12H2,1-3H3,(H,24,28)(H,25,26,29).
What are the key properties of N-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135909293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).