1-benzyl-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine

C20H18N4S — CID 2019908

IUPAC1-benzyl-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
SMILESCc1cccc(CSc2ncnc3c2cnn3Cc2ccccc2)c1
InChIInChI=1S/C20H18N4S/c1-15-6-5-9-17(10-15)13-25-20-18-11-23-24(19(18)21-14-22-20)12-16-7-3-2-4-8-16/h2-11,14H,12-13H2,1H3
InChIKeyMTTRZKBIMYHEMA-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.48
Rot. Bonds5

About 1-benzyl-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine

1-benzyl-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 2019908) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-benzyl-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-benzyl-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
PubChem CID2019908
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name1-benzyl-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
SMILESCc1cccc(CSc2ncnc3c2cnn3Cc2ccccc2)c1
InChIInChI=1S/C20H18N4S/c1-15-6-5-9-17(10-15)13-25-20-18-11-23-24(19(18)21-14-22-20)12-16-7-3-2-4-8-16/h2-11,14H,12-13H2,1H3
InChIKeyMTTRZKBIMYHEMA-UHFFFAOYSA-N
XLogP4.48
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-Fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190719
6-Cyclohexyl-3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidine
CID 5329472
1-(1-Benzylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl-3,3-dimethylbutan-2-one
CID 2044932
3,3-Dimethyl-1-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylbutan-2-one
CID 2653436
4-Isopropylsulfanyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 864540
N,N-diethyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 930586
7-Ethylsulfanyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 1988312
1-(4-fluorophenyl)-4-((pyridin-3-ylmethyl)thio)-1H-pyrazolo[3,4-d]pyrimidine
CID 7162108
6-((3-Fluorobenzyl)thio)-3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190718
Methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetate
CID 7199975
9-Phenylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
CID 360857
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N,N-diethylacetamide
CID 665455

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-benzyl-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine (CID 2019908) is 1-benzyl-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-benzyl-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-benzyl-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine is Cc1cccc(CSc2ncnc3c2cnn3Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is MTTRZKBIMYHEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-15-6-5-9-17(10-15)13-25-20-18-11-23-24(19(18)21-14-22-20)12-16-7-3-2-4-8-16/h2-11,14H,12-13H2,1H3.
What are the key properties of 1-benzyl-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
1-benzyl-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 346.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(3-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 2019908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).