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

C30H33N7O2 — CID 163374858

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

N'-(4-aminophenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374858) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N'-(4-aminophenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(4-aminophenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163374858
• Molecular Formula: C30H33N7O2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.27
• IUPAC Name: N'-(4-aminophenyl)-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\c4ccc(N)cc4)cnn3c2)cn1
• InChI: InChI=1S/C30H33N7O2/c1-39-26-7-2-18(14-33-26)21-10-25-28(36-27-19-8-17-9-20(27)13-30(38,11-17)12-19)24(15-34-37(25)16-21)29(32)35-23-5-3-22(31)4-6-23/h2-7,10,14-17,19-20,27,36,38H,8-9,11-13,31H2,1H3,(H2,32,35)
• InChIKey: MVYVOWZZMJEUDS-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 136.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-aminophenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of N'-(4-aminophenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374858) is N'-(4-aminophenyl)-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'-(4-aminophenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for N'-(4-aminophenyl)-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\c4ccc(N)cc4)cnn3c2)cn1.

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

The InChIKey is MVYVOWZZMJEUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-39-26-7-2-18(14-33-26)21-10-25-28(36-27-19-8-17-9-20(27)13-30(38,11-17)12-19)24(15-34-37(25)16-21)29(32)35-23-5-3-22(31)4-6-23/h2-7,10,14-17,19-20,27,36,38H,8-9,11-13,31H2,1H3,(H2,32,35).

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

N'-(4-aminophenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 523.64 g/mol, XLogP of 4.38, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-aminophenyl)-4-[(5-hydroxy-2-adamantyl)amino]-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).