6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-(oxan-4-ylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C27H38BrN5O2Si — CID 163374861

About 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-(oxan-4-ylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide

6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-(oxan-4-ylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374861) has the molecular formula C27H38BrN5O2Si and a molecular weight of 572.62 g/mol. Its IUPAC name is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-(oxan-4-ylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-(oxan-4-ylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163374861
• Molecular Formula: C27H38BrN5O2Si
• Molecular Weight: 572.62 g/mol
• Exact Mass: 571.20
• IUPAC Name: 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-(oxan-4-ylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O[Si](C)(C)C(C)(C)C)ccc1/N=C(/N)c1cnn2cc(Br)cc2c1NC1CCOCC1
• InChI: InChI=1S/C27H38BrN5O2Si/c1-7-18-14-21(35-36(5,6)27(2,3)4)8-9-23(18)32-26(29)22-16-30-33-17-19(28)15-24(33)25(22)31-20-10-12-34-13-11-20/h8-9,14-17,20,31H,7,10-13H2,1-6H3,(H2,29,32)
• InChIKey: GUSBSMFZNRTIRQ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 86.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(oxan-4-ylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-(oxan-4-ylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374861) is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-(oxan-4-ylamino)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-(oxan-4-ylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-(oxan-4-ylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O[Si](C)(C)C(C)(C)C)ccc1/N=C(/N)c1cnn2cc(Br)cc2c1NC1CCOCC1.

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

The InChIKey is GUSBSMFZNRTIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38BrN5O2Si/c1-7-18-14-21(35-36(5,6)27(2,3)4)8-9-23(18)32-26(29)22-16-30-33-17-19(28)15-24(33)25(22)31-20-10-12-34-13-11-20/h8-9,14-17,20,31H,7,10-13H2,1-6H3,(H2,29,32).

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

6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-(oxan-4-ylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 572.62 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-(oxan-4-ylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).