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

C19H14ClFN4S — CID 5014971

IUPAC4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine
SMILESCc1ccc(-n2ncc3c(SCc4c(F)cccc4Cl)ncnc32)cc1
InChIInChI=1S/C19H14ClFN4S/c1-12-5-7-13(8-6-12)25-18-14(9-24-25)19(23-11-22-18)26-10-15-16(20)3-2-4-17(15)21/h2-9,11H,10H2,1H3
InChIKeyUVPBUTWYBBKSRK-UHFFFAOYSA-N
MW384.87 g/mol
LogP5.21
Rot. Bonds4

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

4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 5014971) has the molecular formula C19H14ClFN4S and a molecular weight of 384.87 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine
PubChem CID5014971
Molecular FormulaC19H14ClFN4S
Molecular Weight384.87 g/mol
Exact Mass384.06
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine
SMILESCc1ccc(-n2ncc3c(SCc4c(F)cccc4Cl)ncnc32)cc1
InChIInChI=1S/C19H14ClFN4S/c1-12-5-7-13(8-6-12)25-18-14(9-24-25)19(23-11-22-18)26-10-15-16(20)3-2-4-17(15)21/h2-9,11H,10H2,1H3
InChIKeyUVPBUTWYBBKSRK-UHFFFAOYSA-N
XLogP5.21
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.87
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine (CID 5014971) is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine is Cc1ccc(-n2ncc3c(SCc4c(F)cccc4Cl)ncnc32)cc1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is UVPBUTWYBBKSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4S/c1-12-5-7-13(8-6-12)25-18-14(9-24-25)19(23-11-22-18)26-10-15-16(20)3-2-4-17(15)21/h2-9,11H,10H2,1H3.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine?
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 384.87 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 5014971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).