1-benzyl-4-but-3-enylsulfanylpyrazolo[5,4-d]pyrimidine

C16H16N4S — CID 16729553

IUPAC1-benzyl-4-but-3-enylsulfanylpyrazolo[5,4-d]pyrimidine
SMILESC=CCCSc1ncnc2c1cnn2Cc1ccccc1
InChIInChI=1S/C16H16N4S/c1-2-3-9-21-16-14-10-19-20(15(14)17-12-18-16)11-13-7-5-4-6-8-13/h2,4-8,10,12H,1,3,9,11H2
InChIKeyXMNMMOANXXQMDU-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.54
Rot. Bonds6

About 1-benzyl-4-but-3-enylsulfanylpyrazolo[5,4-d]pyrimidine

1-benzyl-4-but-3-enylsulfanylpyrazolo[5,4-d]pyrimidine (PubChem CID 16729553) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-benzyl-4-but-3-enylsulfanylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-benzyl-4-but-3-enylsulfanylpyrazolo[5,4-d]pyrimidine
PubChem CID16729553
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name1-benzyl-4-but-3-enylsulfanylpyrazolo[5,4-d]pyrimidine
SMILESC=CCCSc1ncnc2c1cnn2Cc1ccccc1
InChIInChI=1S/C16H16N4S/c1-2-3-9-21-16-14-10-19-20(15(14)17-12-18-16)11-13-7-5-4-6-8-13/h2,4-8,10,12H,1,3,9,11H2
InChIKeyXMNMMOANXXQMDU-UHFFFAOYSA-N
XLogP3.54
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-benzyl-4-but-3-enylsulfanylpyrazolo[5,4-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 219778
CID 219778
CID 14155083
CID 14155083
CID 7190719
CID 7190719
CID 5329467
CID 5329467
CID 5329472
CID 5329472
CID 2044932
CID 2044932
CID 2653436
CID 2653436
CID 23656077
CID 23656077
CID 859496
CID 859496
CID 864540
CID 864540
CID 930586
CID 930586
CID 1474449
CID 1474449

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-but-3-enylsulfanylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-benzyl-4-but-3-enylsulfanylpyrazolo[5,4-d]pyrimidine (CID 16729553) is 1-benzyl-4-but-3-enylsulfanylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-benzyl-4-but-3-enylsulfanylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-benzyl-4-but-3-enylsulfanylpyrazolo[5,4-d]pyrimidine is C=CCCSc1ncnc2c1cnn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-but-3-enylsulfanylpyrazolo[5,4-d]pyrimidine?
The InChIKey is XMNMMOANXXQMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-2-3-9-21-16-14-10-19-20(15(14)17-12-18-16)11-13-7-5-4-6-8-13/h2,4-8,10,12H,1,3,9,11H2.
What are the key properties of 1-benzyl-4-but-3-enylsulfanylpyrazolo[5,4-d]pyrimidine?
1-benzyl-4-but-3-enylsulfanylpyrazolo[5,4-d]pyrimidine has a molecular weight of 296.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-but-3-enylsulfanylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 16729553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).