[2-[2-[[5-[2-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethylsulfamoyl]phenyl]-methoxy-oxoazanium

C31H40N7O5S2+ — CID 144936705

About [2-[2-[[5-[2-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethylsulfamoyl]phenyl]-methoxy-oxoazanium

[2-[2-[[5-[2-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethylsulfamoyl]phenyl]-methoxy-oxoazanium (PubChem CID 144936705) has the molecular formula C31H40N7O5S2+ and a molecular weight of 654.84 g/mol. Its IUPAC name is [2-[2-[[5-[2-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethylsulfamoyl]phenyl]-methoxy-oxoazanium.

Molecular Properties

• Compound Name: [2-[2-[[5-[2-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethylsulfamoyl]phenyl]-methoxy-oxoazanium
• PubChem CID: 144936705
• Molecular Formula: C31H40N7O5S2+
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.25
• IUPAC Name: [2-[2-[[5-[2-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethylsulfamoyl]phenyl]-methoxy-oxoazanium
• SMILES: CO[N+](=O)c1ccccc1S(=O)(=O)NCCNc1ccc(-c2ccnc(Nc3cccc(COS(C)(C)C(C)(C)C)c3)n2)cn1
• InChI: InChI=1S/C31H40N7O5S2/c1-31(2,3)44(5,6)43-22-23-10-9-11-25(20-23)36-30-33-17-16-26(37-30)24-14-15-29(34-21-24)32-18-19-35-45(40,41)28-13-8-7-12-27(28)38(39)42-4/h7-17,20-21,35H,18-19,22H2,1-6H3,(H,32,34)(H,33,36,37)/q+1
• InChIKey: MFWFZUUEUUXWKW-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 147.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.84
LogP ≤ 5	5.94
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[5-[2-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethylsulfamoyl]phenyl]-methoxy-oxoazanium?

The IUPAC name of [2-[2-[[5-[2-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethylsulfamoyl]phenyl]-methoxy-oxoazanium (CID 144936705) is [2-[2-[[5-[2-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethylsulfamoyl]phenyl]-methoxy-oxoazanium.

What is the SMILES notation for [2-[2-[[5-[2-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethylsulfamoyl]phenyl]-methoxy-oxoazanium?

The canonical SMILES for [2-[2-[[5-[2-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethylsulfamoyl]phenyl]-methoxy-oxoazanium is CO[N+](=O)c1ccccc1S(=O)(=O)NCCNc1ccc(-c2ccnc(Nc3cccc(COS(C)(C)C(C)(C)C)c3)n2)cn1.

What is the InChIKey of [2-[2-[[5-[2-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethylsulfamoyl]phenyl]-methoxy-oxoazanium?

The InChIKey is MFWFZUUEUUXWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N7O5S2/c1-31(2,3)44(5,6)43-22-23-10-9-11-25(20-23)36-30-33-17-16-26(37-30)24-14-15-29(34-21-24)32-18-19-35-45(40,41)28-13-8-7-12-27(28)38(39)42-4/h7-17,20-21,35H,18-19,22H2,1-6H3,(H,32,34)(H,33,36,37)/q+1.

What are the key properties of [2-[2-[[5-[2-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethylsulfamoyl]phenyl]-methoxy-oxoazanium?

[2-[2-[[5-[2-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethylsulfamoyl]phenyl]-methoxy-oxoazanium has a molecular weight of 654.84 g/mol, XLogP of 5.94, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[5-[2-[3-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]ethylsulfamoyl]phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 144936705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).