N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C30H30ClFN6O3 — CID 163375074

About N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375074) has the molecular formula C30H30ClFN6O3 and a molecular weight of 577.06 g/mol. Its IUPAC name is N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375074
• Molecular Formula: C30H30ClFN6O3
• Molecular Weight: 577.06 g/mol
• Exact Mass: 576.21
• IUPAC Name: N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: COc1ccc(-c2cc3c(NC4C5CC6CC4CC(O)(C6)C5)c(/C(N)=N\c4cc(F)c(O)cc4Cl)cnn3c2)cn1
• InChI: InChI=1S/C30H30ClFN6O3/c1-41-26-3-2-16(12-34-26)19-6-24-28(37-27-17-4-15-5-18(27)11-30(40,9-15)10-17)20(13-35-38(24)14-19)29(33)36-23-8-22(32)25(39)7-21(23)31/h2-3,6-8,12-15,17-18,27,37,39-40H,4-5,9-11H2,1H3,(H2,33,36)
• InChIKey: YTTUYZKJOBFXNI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 130.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.06
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375074) is N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is COc1ccc(-c2cc3c(NC4C5CC6CC4CC(O)(C6)C5)c(/C(N)=N\c4cc(F)c(O)cc4Cl)cnn3c2)cn1.

What is the InChIKey of N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is YTTUYZKJOBFXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O3/c1-41-26-3-2-16(12-34-26)19-6-24-28(37-27-17-4-15-5-18(27)11-30(40,9-15)10-17)20(13-35-38(24)14-19)29(33)36-23-8-22(32)25(39)7-21(23)31/h2-3,6-8,12-15,17-18,27,37,39-40H,4-5,9-11H2,1H3,(H2,33,36).

What are the key properties of N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 577.06 g/mol, XLogP of 5.29, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).