6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one

C22H22N4OS — CID 53050251

IUPAC6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(C)c(CSc2nc3cnn(C)c3c(=O)n2Cc2ccccc2)c1
InChIInChI=1S/C22H22N4OS/c1-15-9-10-16(2)18(11-15)14-28-22-24-19-12-23-25(3)20(19)21(27)26(22)13-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3
InChIKeyOWJJANSBQZPNMT-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.09
Rot. Bonds5

About 6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one

6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 53050251) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
PubChem CID53050251
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(C)c(CSc2nc3cnn(C)c3c(=O)n2Cc2ccccc2)c1
InChIInChI=1S/C22H22N4OS/c1-15-9-10-16(2)18(11-15)14-28-22-24-19-12-23-25(3)20(19)21(27)26(22)13-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3
InChIKeyOWJJANSBQZPNMT-UHFFFAOYSA-N
XLogP4.09
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 53050250
2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide
CID 53206517
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one
CID 44594795
4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351110
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one
CID 51365508
2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide
CID 53050247
2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 53050237
3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-c]pyridine
CID 20890697
3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
CID 5305561
8-benzyl-12-[(2,5-dimethylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770773

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one (CID 53050251) is 6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one is Cc1ccc(C)c(CSc2nc3cnn(C)c3c(=O)n2Cc2ccccc2)c1.
What is the InChIKey of 6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is OWJJANSBQZPNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-15-9-10-16(2)18(11-15)14-28-22-24-19-12-23-25(3)20(19)21(27)26(22)13-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3.
What are the key properties of 6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one?
6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 390.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 53050251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).