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

C23H23N5O2S — CID 135903915

IUPACN-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCc1ccc(CN(C)C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c(C)c1
InChIInChI=1S/C23H23N5O2S/c1-15-9-10-17(16(2)11-15)13-27(3)20(29)14-31-23-25-21-19(22(30)26-23)12-24-28(21)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H,25,26,30)
InChIKeyRXRSZNPYCXVJBK-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.48
Rot. Bonds6

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

N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 135903915) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID135903915
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCc1ccc(CN(C)C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c(C)c1
InChIInChI=1S/C23H23N5O2S/c1-15-9-10-17(16(2)11-15)13-27(3)20(29)14-31-23-25-21-19(22(30)26-23)12-24-28(21)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H,25,26,30)
InChIKeyRXRSZNPYCXVJBK-UHFFFAOYSA-N
XLogP3.48
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135697638
N-methyl-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-phenylacetamide
CID 136637970
N,N-diethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135543515
1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135464775
6-(3,3-dimethyl-2-oxobutyl)sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135813345
N-(2-methylphenyl)-2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637888
2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid
CID 135473768
N-benzyl-N-(1-cyclopropylethyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 137290179
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 136637390
6-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135593920
1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135445075
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 135903915) is N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is Cc1ccc(CN(C)C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is RXRSZNPYCXVJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-15-9-10-17(16(2)11-15)13-27(3)20(29)14-31-23-25-21-19(22(30)26-23)12-24-28(21)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3,(H,25,26,30).
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 433.54 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 135903915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).