N-benzyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

C21H19ClFN5S — CID 23656264

IUPACN-benzyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
InChIInChI=1S/C21H19ClFN5S/c1-29-21-26-19(24-11-14-5-3-2-4-6-14)17-12-25-28(20(17)27-21)13-18(22)15-7-9-16(23)10-8-15/h2-10,12,18H,11,13H2,1H3,(H,24,26,27)
InChIKeyGGEDDOAPJMUBJS-UHFFFAOYSA-N
MW427.94 g/mol
LogP5.28
Rot. Bonds7

About N-benzyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

N-benzyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 23656264) has the molecular formula C21H19ClFN5S and a molecular weight of 427.94 g/mol. Its IUPAC name is N-benzyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID23656264
Molecular FormulaC21H19ClFN5S
Molecular Weight427.94 g/mol
Exact Mass427.10
IUPAC NameN-benzyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1
InChIInChI=1S/C21H19ClFN5S/c1-29-21-26-19(24-11-14-5-3-2-4-6-14)17-12-25-28(20(17)27-21)13-18(22)15-7-9-16(23)10-8-15/h2-10,12,18H,11,13H2,1H3,(H,24,26,27)
InChIKeyGGEDDOAPJMUBJS-UHFFFAOYSA-N
XLogP5.28
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.94
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 23656264) is N-benzyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccc(F)cc3)c2n1.
What is the InChIKey of N-benzyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GGEDDOAPJMUBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5S/c1-29-21-26-19(24-11-14-5-3-2-4-6-14)17-12-25-28(20(17)27-21)13-18(22)15-7-9-16(23)10-8-15/h2-10,12,18H,11,13H2,1H3,(H,24,26,27).
What are the key properties of N-benzyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
N-benzyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 427.94 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-chloro-2-(4-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 23656264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).