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

C22H21ClFN5S — CID 118725878

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

1-(2-chloro-2-phenylethyl)-N-(3-fluorophenyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118725878) has the molecular formula C22H21ClFN5S and a molecular weight of 441.96 g/mol. Its IUPAC name is 1-(2-chloro-2-phenylethyl)-N-(3-fluorophenyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-(2-chloro-2-phenylethyl)-N-(3-fluorophenyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 118725878
• Molecular Formula: C22H21ClFN5S
• Molecular Weight: 441.96 g/mol
• Exact Mass: 441.12
• IUPAC Name: 1-(2-chloro-2-phenylethyl)-N-(3-fluorophenyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)Sc1nc(Nc2cccc(F)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
• InChI: InChI=1S/C22H21ClFN5S/c1-14(2)30-22-27-20(26-17-10-6-9-16(24)11-17)18-12-25-29(21(18)28-22)13-19(23)15-7-4-3-5-8-15/h3-12,14,19H,13H2,1-2H3,(H,26,27,28)
• InChIKey: ZCGHDXWCGBJEHB-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.96
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2-phenylethyl)-N-(3-fluorophenyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-(2-chloro-2-phenylethyl)-N-(3-fluorophenyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 118725878) is 1-(2-chloro-2-phenylethyl)-N-(3-fluorophenyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-(2-chloro-2-phenylethyl)-N-(3-fluorophenyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-(2-chloro-2-phenylethyl)-N-(3-fluorophenyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)Sc1nc(Nc2cccc(F)c2)c2cnn(CC(Cl)c3ccccc3)c2n1.

What is the InChIKey of 1-(2-chloro-2-phenylethyl)-N-(3-fluorophenyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is ZCGHDXWCGBJEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5S/c1-14(2)30-22-27-20(26-17-10-6-9-16(24)11-17)18-12-25-29(21(18)28-22)13-19(23)15-7-4-3-5-8-15/h3-12,14,19H,13H2,1-2H3,(H,26,27,28).

What are the key properties of 1-(2-chloro-2-phenylethyl)-N-(3-fluorophenyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?

1-(2-chloro-2-phenylethyl)-N-(3-fluorophenyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 441.96 g/mol, XLogP of 6.19, 7 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-(3-fluorophenyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118725878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).