1-(2-chloro-2-phenylethyl)-6-ethylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C23H24ClN5S — CID 23656077

About 1-(2-chloro-2-phenylethyl)-6-ethylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(2-chloro-2-phenylethyl)-6-ethylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 23656077) has the molecular formula C23H24ClN5S and a molecular weight of 438.00 g/mol. Its IUPAC name is 1-(2-chloro-2-phenylethyl)-6-ethylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-(2-chloro-2-phenylethyl)-6-ethylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 23656077
• Molecular Formula: C23H24ClN5S
• Molecular Weight: 438.00 g/mol
• Exact Mass: 437.14
• IUPAC Name: 1-(2-chloro-2-phenylethyl)-6-ethylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CCSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
• InChI: InChI=1S/C23H24ClN5S/c1-2-30-23-27-21(25-14-13-17-9-5-3-6-10-17)19-15-26-29(22(19)28-23)16-20(24)18-11-7-4-8-12-18/h3-12,15,20H,2,13-14,16H2,1H3,(H,25,27,28)
• InChIKey: GWPZAFFIOBYFPC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.00
LogP ≤ 5	5.57
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)-6-ethylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-(2-chloro-2-phenylethyl)-6-ethylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 23656077) is 1-(2-chloro-2-phenylethyl)-6-ethylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 1-(2-chloro-2-phenylethyl)-6-ethylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is CCSc1nc(NCCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1.

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

The InChIKey is GWPZAFFIOBYFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5S/c1-2-30-23-27-21(25-14-13-17-9-5-3-6-10-17)19-15-26-29(22(19)28-23)16-20(24)18-11-7-4-8-12-18/h3-12,15,20H,2,13-14,16H2,1H3,(H,25,27,28).

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

1-(2-chloro-2-phenylethyl)-6-ethylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 438.00 g/mol, XLogP of 5.57, 9 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)-6-ethylsulfanyl-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 23656077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).