3-[[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-(2-trimethylsilylethoxy)methyl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine

C29H39ClN8O2Si — CID 70558908

About 3-[[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-(2-trimethylsilylethoxy)methyl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine

3-[[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-(2-trimethylsilylethoxy)methyl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 70558908) has the molecular formula C29H39ClN8O2Si and a molecular weight of 595.22 g/mol. Its IUPAC name is 3-[[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-(2-trimethylsilylethoxy)methyl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

• Compound Name: 3-[[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-(2-trimethylsilylethoxy)methyl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
• PubChem CID: 70558908
• Molecular Formula: C29H39ClN8O2Si
• Molecular Weight: 595.22 g/mol
• Exact Mass: 594.27
• IUPAC Name: 3-[[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-(2-trimethylsilylethoxy)methyl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
• SMILES: C[Si](C)(C)CCOC(c1cccc(NCc2cccc(Cl)c2)n1)c1[nH]nc2nc(NCCN3CCOCC3)ncc12
• InChI: InChI=1S/C29H39ClN8O2Si/c1-41(2,3)17-16-40-27(24-8-5-9-25(34-24)32-19-21-6-4-7-22(30)18-21)26-23-20-33-29(35-28(23)37-36-26)31-10-11-38-12-14-39-15-13-38/h4-9,18,20,27H,10-17,19H2,1-3H3,(H,32,34)(H2,31,33,35,36,37)
• InChIKey: AYHNJHTUWFSMQQ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 113.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.22
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-(2-trimethylsilylethoxy)methyl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?

The IUPAC name of 3-[[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-(2-trimethylsilylethoxy)methyl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine (CID 70558908) is 3-[[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-(2-trimethylsilylethoxy)methyl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine.

What is the SMILES notation for 3-[[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-(2-trimethylsilylethoxy)methyl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?

The canonical SMILES for 3-[[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-(2-trimethylsilylethoxy)methyl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine is C[Si](C)(C)CCOC(c1cccc(NCc2cccc(Cl)c2)n1)c1[nH]nc2nc(NCCN3CCOCC3)ncc12.

What is the InChIKey of 3-[[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-(2-trimethylsilylethoxy)methyl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?

The InChIKey is AYHNJHTUWFSMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN8O2Si/c1-41(2,3)17-16-40-27(24-8-5-9-25(34-24)32-19-21-6-4-7-22(30)18-21)26-23-20-33-29(35-28(23)37-36-26)31-10-11-38-12-14-39-15-13-38/h4-9,18,20,27H,10-17,19H2,1-3H3,(H,32,34)(H2,31,33,35,36,37).

What are the key properties of 3-[[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-(2-trimethylsilylethoxy)methyl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?

3-[[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-(2-trimethylsilylethoxy)methyl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 595.22 g/mol, XLogP of 5.20, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-(2-trimethylsilylethoxy)methyl]-N-(2-morpholin-4-ylethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 70558908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).