1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H22N4OS — CID 135445075

IUPAC1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(C)c(CSc2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)c1
InChIInChI=1S/C22H22N4OS/c1-13-5-6-15(3)17(9-13)12-28-22-24-20-19(21(27)25-22)11-23-26(20)18-8-7-14(2)16(4)10-18/h5-11H,12H2,1-4H3,(H,24,25,27)
InChIKeyRYLVUUIHSGTTTO-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.63
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135445075) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135445075
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(C)c(CSc2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)c1
InChIInChI=1S/C22H22N4OS/c1-13-5-6-15(3)17(9-13)12-28-22-24-20-19(21(27)25-22)11-23-26(20)18-8-7-14(2)16(4)10-18/h5-11H,12H2,1-4H3,(H,24,25,27)
InChIKeyRYLVUUIHSGTTTO-UHFFFAOYSA-N
XLogP4.63
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637831
6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135521893
2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid
CID 135473768
6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752824
1-(4-methylphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135529304
2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 135473755
1-(4-fluorophenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135423587
1-(4-methylphenyl)-6-propylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135418830
6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637990
1-(4-methoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637709
1-(4-methoxyphenyl)-6-[(3-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637707
1-(3-methylphenyl)-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637867

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135445075) is 1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(C)c(CSc2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is RYLVUUIHSGTTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-13-5-6-15(3)17(9-13)12-28-22-24-20-19(21(27)25-22)11-23-26(20)18-8-7-14(2)16(4)10-18/h5-11H,12H2,1-4H3,(H,24,25,27).
What are the key properties of 1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 390.51 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-6-[(2,5-dimethylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135445075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).