5-[3-[2-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

C25H26ClN7O3 — CID 157022182

About 5-[3-[2-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

5-[3-[2-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 157022182) has the molecular formula C25H26ClN7O3 and a molecular weight of 507.98 g/mol. Its IUPAC name is 5-[3-[2-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[2-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 157022182
• Molecular Formula: C25H26ClN7O3
• Molecular Weight: 507.98 g/mol
• Exact Mass: 507.18
• IUPAC Name: 5-[3-[2-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
• SMILES: CCOc1c(CCn2nc(C=O)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1
• InChI: InChI=1S/C25H26ClN7O3/c1-5-36-22-15(8-9-33-24-21(19(12-34)31-33)23(27)29-13-30-24)10-17(26)14(2)20(22)16-6-7-18(28-11-16)25(35)32(3)4/h6-7,10-13H,5,8-9H2,1-4H3,(H2,27,29,30)
• InChIKey: BFCJVLSNGVXMCN-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 129.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.98
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The IUPAC name of 5-[3-[2-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 157022182) is 5-[3-[2-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

What is the SMILES notation for 5-[3-[2-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The canonical SMILES for 5-[3-[2-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is CCOc1c(CCn2nc(C=O)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1.

What is the InChIKey of 5-[3-[2-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is BFCJVLSNGVXMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O3/c1-5-36-22-15(8-9-33-24-21(19(12-34)31-33)23(27)29-13-30-24)10-17(26)14(2)20(22)16-6-7-18(28-11-16)25(35)32(3)4/h6-7,10-13H,5,8-9H2,1-4H3,(H2,27,29,30).

What are the key properties of 5-[3-[2-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?

5-[3-[2-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 507.98 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 157022182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).