3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C29H38N8O — CID 15965424

About 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 15965424) has the molecular formula C29H38N8O and a molecular weight of 514.68 g/mol. Its IUPAC name is 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

• Compound Name: 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
• PubChem CID: 15965424
• Molecular Formula: C29H38N8O
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.32
• IUPAC Name: 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
• SMILES: COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
• InChI: InChI=1S/C29H38N8O/c1-20-7-6-8-21(2)25(20)33-26-24-19-31-28(34-27(24)37(35-26)16-13-29(3,4)38-5)32-22-9-11-23(12-10-22)36-17-14-30-15-18-36/h6-12,19,30H,13-18H2,1-5H3,(H,33,35)(H,31,32,34)
• InChIKey: RDCUCMDUDZPOOV-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 92.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The IUPAC name of 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 15965424) is 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

What is the SMILES notation for 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The canonical SMILES for 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.

What is the InChIKey of 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The InChIKey is RDCUCMDUDZPOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O/c1-20-7-6-8-21(2)25(20)33-26-24-19-31-28(34-27(24)37(35-26)16-13-29(3,4)38-5)32-22-9-11-23(12-10-22)36-17-14-30-15-18-36/h6-12,19,30H,13-18H2,1-5H3,(H,33,35)(H,31,32,34).

What are the key properties of 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 514.68 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-6-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 15965424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).