4-[[(3R)-1,1-dioxothiolan-3-yl]amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C27H30N6O4S — CID 163375078

About 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(3R)-1,1-dioxothiolan-3-yl]amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375078) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375078
• Molecular Formula: C27H30N6O4S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.20
• IUPAC Name: 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1N[C@@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C27H30N6O4S/c1-4-17-10-20(34)5-6-23(17)32-27(28)22-13-30-33-14-18(21-12-29-25(37-3)9-16(21)2)11-24(33)26(22)31-19-7-8-38(35,36)15-19/h5-6,9-14,19,31,34H,4,7-8,15H2,1-3H3,(H2,28,32)/t19-/m1/s1
• InChIKey: PKDYOBAUFSOHOF-LJQANCHMSA-N
• XLogP: 3.62
• TPSA: 144.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375078) is 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1N[C@@H]1CCS(=O)(=O)C1.

What is the InChIKey of 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is PKDYOBAUFSOHOF-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-4-17-10-20(34)5-6-23(17)32-27(28)22-13-30-33-14-18(21-12-29-25(37-3)9-16(21)2)11-24(33)26(22)31-19-7-8-38(35,36)15-19/h5-6,9-14,19,31,34H,4,7-8,15H2,1-3H3,(H2,28,32)/t19-/m1/s1.

What are the key properties of 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

4-[[(3R)-1,1-dioxothiolan-3-yl]amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 534.64 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).