N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide

C22H29N7O6S — CID 16902666

About N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide

N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 16902666) has the molecular formula C22H29N7O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide
• PubChem CID: 16902666
• Molecular Formula: C22H29N7O6S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.19
• IUPAC Name: N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide
• SMILES: CCOCCNc1nc(SCC)nc2c1cnn2CCNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H29N7O6S/c1-5-35-10-8-23-19-15-13-25-28(20(15)27-22(26-19)36-6-2)9-7-24-21(30)14-11-17(33-3)18(34-4)12-16(14)29(31)32/h11-13H,5-10H2,1-4H3,(H,24,30)(H,23,26,27)
• InChIKey: XGNCCCUVCQDAGL-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 155.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide?

The IUPAC name of N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide (CID 16902666) is N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide.

What is the SMILES notation for N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide?

The canonical SMILES for N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide is CCOCCNc1nc(SCC)nc2c1cnn2CCNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-].

What is the InChIKey of N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide?

The InChIKey is XGNCCCUVCQDAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O6S/c1-5-35-10-8-23-19-15-13-25-28(20(15)27-22(26-19)36-6-2)9-7-24-21(30)14-11-17(33-3)18(34-4)12-16(14)29(31)32/h11-13H,5-10H2,1-4H3,(H,24,30)(H,23,26,27).

What are the key properties of N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide?

N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 519.58 g/mol, XLogP of 2.74, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 16902666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).