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

C20H16N8O2S — CID 135558013

IUPACN-(2-cyanophenyl)-2-[[1-(4,6-dimethylpyrimidin-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCc1cc(C)nc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4ccccc4C#N)nc32)n1
InChIInChI=1S/C20H16N8O2S/c1-11-7-12(2)24-19(23-11)28-17-14(9-22-28)18(30)27-20(26-17)31-10-16(29)25-15-6-4-3-5-13(15)8-21/h3-7,9H,10H2,1-2H3,(H,25,29)(H,26,27,30)
InChIKeyCCJJTXUOKKZGEB-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.12
Rot. Bonds5

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

N-(2-cyanophenyl)-2-[[1-(4,6-dimethylpyrimidin-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135558013) has the molecular formula C20H16N8O2S and a molecular weight of 432.47 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-[[1-(4,6-dimethylpyrimidin-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-[[1-(4,6-dimethylpyrimidin-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135558013
Molecular FormulaC20H16N8O2S
Molecular Weight432.47 g/mol
Exact Mass432.11
IUPAC NameN-(2-cyanophenyl)-2-[[1-(4,6-dimethylpyrimidin-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCc1cc(C)nc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4ccccc4C#N)nc32)n1
InChIInChI=1S/C20H16N8O2S/c1-11-7-12(2)24-19(23-11)28-17-14(9-22-28)18(30)27-20(26-17)31-10-16(29)25-15-6-4-3-5-13(15)8-21/h3-7,9H,10H2,1-2H3,(H,25,29)(H,26,27,30)
InChIKeyCCJJTXUOKKZGEB-UHFFFAOYSA-N
XLogP2.12
TPSA142.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-methylphenyl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637888
N-naphthalen-1-yl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135620276
N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135747742
N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135527995
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-fluorophenyl)acetamide
CID 135873735
N-methyl-2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637843
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135873736
N-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135909293
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 136637390
N-(2-cyanophenyl)-2-[[5-methyl-4-(2-methylpropyl)-1H-imidazol-2-yl]sulfanyl]acetamide
CID 5301896
N-(2-cyanophenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4139269

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-[[1-(4,6-dimethylpyrimidin-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyanophenyl)-2-[[1-(4,6-dimethylpyrimidin-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135558013) is N-(2-cyanophenyl)-2-[[1-(4,6-dimethylpyrimidin-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-[[1-(4,6-dimethylpyrimidin-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanophenyl)-2-[[1-(4,6-dimethylpyrimidin-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is Cc1cc(C)nc(-n2ncc3c(=O)[nH]c(SCC(=O)Nc4ccccc4C#N)nc32)n1.
What is the InChIKey of N-(2-cyanophenyl)-2-[[1-(4,6-dimethylpyrimidin-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is CCJJTXUOKKZGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8O2S/c1-11-7-12(2)24-19(23-11)28-17-14(9-22-28)18(30)27-20(26-17)31-10-16(29)25-15-6-4-3-5-13(15)8-21/h3-7,9H,10H2,1-2H3,(H,25,29)(H,26,27,30).
What are the key properties of N-(2-cyanophenyl)-2-[[1-(4,6-dimethylpyrimidin-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(2-cyanophenyl)-2-[[1-(4,6-dimethylpyrimidin-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 432.47 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-[[1-(4,6-dimethylpyrimidin-2-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135558013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).