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

C21H19Cl2N5S — CID 23655679

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

1-(2-chloro-2-phenylethyl)-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 23655679) has the molecular formula C21H19Cl2N5S and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-(2-chloro-2-phenylethyl)-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-(2-chloro-2-phenylethyl)-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 23655679
• Molecular Formula: C21H19Cl2N5S
• Molecular Weight: 444.39 g/mol
• Exact Mass: 443.07
• IUPAC Name: 1-(2-chloro-2-phenylethyl)-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CSc1nc(NCc2ccccc2Cl)c2cnn(CC(Cl)c3ccccc3)c2n1
• InChI: InChI=1S/C21H19Cl2N5S/c1-29-21-26-19(24-11-15-9-5-6-10-17(15)22)16-12-25-28(20(16)27-21)13-18(23)14-7-3-2-4-8-14/h2-10,12,18H,11,13H2,1H3,(H,24,26,27)
• InChIKey: XNWHPCMDUYIUSL-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.39
LogP ≤ 5	5.79
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-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-(2-chloro-2-phenylethyl)-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 23655679) is 1-(2-chloro-2-phenylethyl)-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 1-(2-chloro-2-phenylethyl)-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CSc1nc(NCc2ccccc2Cl)c2cnn(CC(Cl)c3ccccc3)c2n1.

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

The InChIKey is XNWHPCMDUYIUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5S/c1-29-21-26-19(24-11-15-9-5-6-10-17(15)22)16-12-25-28(20(16)27-21)13-18(23)14-7-3-2-4-8-14/h2-10,12,18H,11,13H2,1H3,(H,24,26,27).

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

1-(2-chloro-2-phenylethyl)-N-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 444.39 g/mol, XLogP of 5.79, 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-[(2-chlorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 23655679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).