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

C20H18N4S — CID 2045154

IUPAC1-benzyl-4-[(4-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
SMILESCc1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C20H18N4S/c1-15-7-9-17(10-8-15)13-25-20-18-11-23-24(19(18)21-14-22-20)12-16-5-3-2-4-6-16/h2-11,14H,12-13H2,1H3
InChIKeyNFAGLFGAYQPTCL-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.48
Rot. Bonds5

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

1-benzyl-4-[(4-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 2045154) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-benzyl-4-[(4-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-benzyl-4-[(4-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
PubChem CID2045154
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name1-benzyl-4-[(4-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
SMILESCc1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C20H18N4S/c1-15-7-9-17(10-8-15)13-25-20-18-11-23-24(19(18)21-14-22-20)12-16-5-3-2-4-6-16/h2-11,14H,12-13H2,1H3
InChIKeyNFAGLFGAYQPTCL-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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-benzyl-4-[(4-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine (CID 2045154) is 1-benzyl-4-[(4-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-benzyl-4-[(4-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-benzyl-4-[(4-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine is Cc1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-4-[(4-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is NFAGLFGAYQPTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-15-7-9-17(10-8-15)13-25-20-18-11-23-24(19(18)21-14-22-20)12-16-5-3-2-4-6-16/h2-11,14H,12-13H2,1H3.
What are the key properties of 1-benzyl-4-[(4-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
1-benzyl-4-[(4-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-[(4-methylphenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 2045154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).