1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine

C16H17ClN4S2 — CID 142715152

IUPAC1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine
SMILESCSc1nc(SCCCCl)c2cnn(Cc3ccccc3)c2n1
InChIInChI=1S/C16H17ClN4S2/c1-22-16-19-14-13(15(20-16)23-9-5-8-17)10-18-21(14)11-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3
InChIKeyWRVYNZFSIINFJR-UHFFFAOYSA-N
MW364.93 g/mol
LogP4.32
Rot. Bonds7

About 1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine

1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine (PubChem CID 142715152) has the molecular formula C16H17ClN4S2 and a molecular weight of 364.93 g/mol. Its IUPAC name is 1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine
PubChem CID142715152
Molecular FormulaC16H17ClN4S2
Molecular Weight364.93 g/mol
Exact Mass364.06
IUPAC Name1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine
SMILESCSc1nc(SCCCCl)c2cnn(Cc3ccccc3)c2n1
InChIInChI=1S/C16H17ClN4S2/c1-22-16-19-14-13(15(20-16)23-9-5-8-17)10-18-21(14)11-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3
InChIKeyWRVYNZFSIINFJR-UHFFFAOYSA-N
XLogP4.32
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.93
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[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

1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 142715247
1-benzyl-N-[(3-methoxyphenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 72721627
1-benzyl-3-(3-chloropropylsulfanyl)indazole
CID 165345494
1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine
CID 16729550
1-benzyl-4-[(2,6-dichlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 2045522
1-benzyl-6-chloro-5-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 10731071
1-(2-chloro-2-phenylethyl)-N,N-diethyl-6-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-amine
CID 11326339
1-[2-[4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidine
CID 101127059
1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 2048750
1-(2-chloro-2-phenylethyl)-6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 11153440
4-(2-chlorophenyl)sulfanyl-6-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidine
CID 1488938
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 4017402

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine (CID 142715152) is 1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine is CSc1nc(SCCCCl)c2cnn(Cc3ccccc3)c2n1.
What is the InChIKey of 1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine?
The InChIKey is WRVYNZFSIINFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4S2/c1-22-16-19-14-13(15(20-16)23-9-5-8-17)10-18-21(14)11-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9,11H2,1H3.
What are the key properties of 1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine?
1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine has a molecular weight of 364.93 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 142715152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).