1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C20H16Cl2FN5 — CID 24807252

About 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 24807252) has the molecular formula C20H16Cl2FN5 and a molecular weight of 416.29 g/mol. Its IUPAC name is 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 24807252
• Molecular Formula: C20H16Cl2FN5
• Molecular Weight: 416.29 g/mol
• Exact Mass: 415.08
• IUPAC Name: 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Fc1ccc(C(Cl)Cn2ncc3c(NCc4cccc(Cl)c4)ncnc32)cc1
• InChI: InChI=1S/C20H16Cl2FN5/c21-15-3-1-2-13(8-15)9-24-19-17-10-27-28(20(17)26-12-25-19)11-18(22)14-4-6-16(23)7-5-14/h1-8,10,12,18H,9,11H2,(H,24,25,26)
• InChIKey: XUDKYQHQWBZMRI-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.29
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 24807252) is 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Fc1ccc(C(Cl)Cn2ncc3c(NCc4cccc(Cl)c4)ncnc32)cc1.

What is the InChIKey of 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is XUDKYQHQWBZMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN5/c21-15-3-1-2-13(8-15)9-24-19-17-10-27-28(20(17)26-12-25-19)11-18(22)14-4-6-16(23)7-5-14/h1-8,10,12,18H,9,11H2,(H,24,25,26).

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

1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 416.29 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-2-(4-fluorophenyl)ethyl]-N-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 24807252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).