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

C22H21ClFN5S — CID 25189269

IUPAC1-(2-chloro-2-phenylethyl)-N-[2-(2-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(NCCc2ccccc2F)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C22H21ClFN5S/c1-30-22-27-20(25-12-11-16-9-5-6-10-19(16)24)17-13-26-29(21(17)28-22)14-18(23)15-7-3-2-4-8-15/h2-10,13,18H,11-12,14H2,1H3,(H,25,27,28)
InChIKeyUJWABHNRWWDLKV-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.32
Rot. Bonds8

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

1-(2-chloro-2-phenylethyl)-N-[2-(2-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 25189269) has the molecular formula C22H21ClFN5S and a molecular weight of 441.96 g/mol. Its IUPAC name is 1-(2-chloro-2-phenylethyl)-N-[2-(2-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-chloro-2-phenylethyl)-N-[2-(2-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID25189269
Molecular FormulaC22H21ClFN5S
Molecular Weight441.96 g/mol
Exact Mass441.12
IUPAC Name1-(2-chloro-2-phenylethyl)-N-[2-(2-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(NCCc2ccccc2F)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C22H21ClFN5S/c1-30-22-27-20(25-12-11-16-9-5-6-10-19(16)24)17-13-26-29(21(17)28-22)14-18(23)15-7-3-2-4-8-15/h2-10,13,18H,11-12,14H2,1H3,(H,25,27,28)
InChIKeyUJWABHNRWWDLKV-UHFFFAOYSA-N
XLogP5.32
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.32
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 1-(2-chloro-2-phenylethyl)-N-[2-(2-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-chloro-2-phenylethyl)-N-[2-(2-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 25189269) is 1-(2-chloro-2-phenylethyl)-N-[2-(2-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2-chloro-2-phenylethyl)-N-[2-(2-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-chloro-2-phenylethyl)-N-[2-(2-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CSc1nc(NCCc2ccccc2F)c2cnn(CC(Cl)c3ccccc3)c2n1.
What is the InChIKey of 1-(2-chloro-2-phenylethyl)-N-[2-(2-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UJWABHNRWWDLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5S/c1-30-22-27-20(25-12-11-16-9-5-6-10-19(16)24)17-13-26-29(21(17)28-22)14-18(23)15-7-3-2-4-8-15/h2-10,13,18H,11-12,14H2,1H3,(H,25,27,28).
What are the key properties of 1-(2-chloro-2-phenylethyl)-N-[2-(2-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
1-(2-chloro-2-phenylethyl)-N-[2-(2-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 441.96 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-phenylethyl)-N-[2-(2-fluorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 25189269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).