6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(3S)-5-oxooxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C26H34BrN5O3Si — CID 172730150

About 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(3S)-5-oxooxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(3S)-5-oxooxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 172730150) has the molecular formula C26H34BrN5O3Si and a molecular weight of 572.58 g/mol. Its IUPAC name is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(3S)-5-oxooxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(3S)-5-oxooxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 172730150
• Molecular Formula: C26H34BrN5O3Si
• Molecular Weight: 572.58 g/mol
• Exact Mass: 571.16
• IUPAC Name: 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(3S)-5-oxooxolan-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(Br)cc2c1N[C@@H]1COC(=O)C1
• InChI: InChI=1S/C26H34BrN5O3Si/c1-7-16-10-19(35-36(5,6)26(2,3)4)8-9-21(16)31-25(28)20-13-29-32-14-17(27)11-22(32)24(20)30-18-12-23(33)34-15-18/h8-11,13-14,18,30H,7,12,15H2,1-6H3,(H2,28,31)/t18-/m0/s1
• InChIKey: HRKRUDOINQIBPV-SFHVURJKSA-N
• XLogP: 5.81
• TPSA: 103.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	5.81
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 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(3S)-5-oxooxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(3S)-5-oxooxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 172730150) is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(3S)-5-oxooxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(3S)-5-oxooxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(3S)-5-oxooxolan-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(Br)cc2c1N[C@@H]1COC(=O)C1.

What is the InChIKey of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(3S)-5-oxooxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is HRKRUDOINQIBPV-SFHVURJKSA-N. The full InChI is InChI=1S/C26H34BrN5O3Si/c1-7-16-10-19(35-36(5,6)26(2,3)4)8-9-21(16)31-25(28)20-13-29-32-14-17(27)11-22(32)24(20)30-18-12-23(33)34-15-18/h8-11,13-14,18,30H,7,12,15H2,1-6H3,(H2,28,31)/t18-/m0/s1.

What are the key properties of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(3S)-5-oxooxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(3S)-5-oxooxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 572.58 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(3S)-5-oxooxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 172730150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).