N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-methylsulfanylphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C33H43N5O2SSi — CID 163375118

About N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-methylsulfanylphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-methylsulfanylphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375118) has the molecular formula C33H43N5O2SSi and a molecular weight of 601.89 g/mol. Its IUPAC name is N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-methylsulfanylphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-methylsulfanylphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375118
• Molecular Formula: C33H43N5O2SSi
• Molecular Weight: 601.89 g/mol
• Exact Mass: 601.29
• IUPAC Name: N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-methylsulfanylphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O[Si](C)(C)C(C)(C)C)ccc1/N=C(\N)c1cnn2cc(-c3ccccc3SC)cc2c1N[C@H]1CCOC1
• InChI: InChI=1S/C33H43N5O2SSi/c1-8-22-17-25(40-42(6,7)33(2,3)4)13-14-28(22)37-32(34)27-19-35-38-20-23(26-11-9-10-12-30(26)41-5)18-29(38)31(27)36-24-15-16-39-21-24/h9-14,17-20,24,36H,8,15-16,21H2,1-7H3,(H2,34,37)/t24-/m0/s1
• InChIKey: AMNCQAWHWGWTCA-DEOSSOPVSA-N
• XLogP: 7.91
• TPSA: 86.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.89
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-methylsulfanylphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-methylsulfanylphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375118) is N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-methylsulfanylphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-methylsulfanylphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-methylsulfanylphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O[Si](C)(C)C(C)(C)C)ccc1/N=C(\N)c1cnn2cc(-c3ccccc3SC)cc2c1N[C@H]1CCOC1.

What is the InChIKey of N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-methylsulfanylphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is AMNCQAWHWGWTCA-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H43N5O2SSi/c1-8-22-17-25(40-42(6,7)33(2,3)4)13-14-28(22)37-32(34)27-19-35-38-20-23(26-11-9-10-12-30(26)41-5)18-29(38)31(27)36-24-15-16-39-21-24/h9-14,17-20,24,36H,8,15-16,21H2,1-7H3,(H2,34,37)/t24-/m0/s1.

What are the key properties of N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-methylsulfanylphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-methylsulfanylphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 601.89 g/mol, XLogP of 7.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-methylsulfanylphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).