1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine

C19H14ClFN4S — CID 2048750

IUPAC1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
SMILESFc1cccc(Cl)c1CSc1ncnc2c1cnn2Cc1ccccc1
InChIInChI=1S/C19H14ClFN4S/c20-16-7-4-8-17(21)15(16)11-26-19-14-9-24-25(18(14)22-12-23-19)10-13-5-2-1-3-6-13/h1-9,12H,10-11H2
InChIKeyXBHSUEZNIIOCQI-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.96
Rot. Bonds5

About 1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine

1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 2048750) has the molecular formula C19H14ClFN4S and a molecular weight of 384.87 g/mol. Its IUPAC name is 1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
PubChem CID2048750
Molecular FormulaC19H14ClFN4S
Molecular Weight384.87 g/mol
Exact Mass384.06
IUPAC Name1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
SMILESFc1cccc(Cl)c1CSc1ncnc2c1cnn2Cc1ccccc1
InChIInChI=1S/C19H14ClFN4S/c20-16-7-4-8-17(21)15(16)11-26-19-14-9-24-25(18(14)22-12-23-19)10-13-5-2-1-3-6-13/h1-9,12H,10-11H2
InChIKeyXBHSUEZNIIOCQI-UHFFFAOYSA-N
XLogP4.96
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine (CID 2048750) is 1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine is Fc1cccc(Cl)c1CSc1ncnc2c1cnn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is XBHSUEZNIIOCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4S/c20-16-7-4-8-17(21)15(16)11-26-19-14-9-24-25(18(14)22-12-23-19)10-13-5-2-1-3-6-13/h1-9,12H,10-11H2.
What are the key properties of 1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine?
1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 384.87 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 2048750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).