N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide

C30H37N7O5SSi — CID 123234298

About N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide

N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide (PubChem CID 123234298) has the molecular formula C30H37N7O5SSi and a molecular weight of 635.82 g/mol. Its IUPAC name is N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide
• PubChem CID: 123234298
• Molecular Formula: C30H37N7O5SSi
• Molecular Weight: 635.82 g/mol
• Exact Mass: 635.23
• IUPAC Name: N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide
• SMILES: CC(C)(C)[Si](C)(C)OCc1cccc(Nc2nccc(-c3ccc(NCCNS(=O)(=O)c4ccccc4[N+](=O)[O-])nc3)n2)c1
• InChI: InChI=1S/C30H37N7O5SSi/c1-30(2,3)44(4,5)42-21-22-9-8-10-24(19-22)35-29-32-16-15-25(36-29)23-13-14-28(33-20-23)31-17-18-34-43(40,41)27-12-7-6-11-26(27)37(38)39/h6-16,19-20,34H,17-18,21H2,1-5H3,(H,31,33)(H,32,35,36)
• InChIKey: RLZQZACMMKJZCJ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 161.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.82
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide?

The IUPAC name of N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide (CID 123234298) is N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide.

What is the SMILES notation for N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide?

The canonical SMILES for N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide is CC(C)(C)[Si](C)(C)OCc1cccc(Nc2nccc(-c3ccc(NCCNS(=O)(=O)c4ccccc4[N+](=O)[O-])nc3)n2)c1.

What is the InChIKey of N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide?

The InChIKey is RLZQZACMMKJZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O5SSi/c1-30(2,3)44(4,5)42-21-22-9-8-10-24(19-22)35-29-32-16-15-25(36-29)23-13-14-28(33-20-23)31-17-18-34-43(40,41)27-12-7-6-11-26(27)37(38)39/h6-16,19-20,34H,17-18,21H2,1-5H3,(H,31,33)(H,32,35,36).

What are the key properties of N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide?

N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 635.82 g/mol, XLogP of 6.10, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 123234298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).