4-[[(5S)-3-azabicyclo[3.1.0]hexan-1-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C29H33N7O2 — CID 163375024

About 4-[[(5S)-3-azabicyclo[3.1.0]hexan-1-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(5S)-3-azabicyclo[3.1.0]hexan-1-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375024) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 4-[[(5S)-3-azabicyclo[3.1.0]hexan-1-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[(5S)-3-azabicyclo[3.1.0]hexan-1-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375024
• Molecular Formula: C29H33N7O2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• IUPAC Name: 4-[[(5S)-3-azabicyclo[3.1.0]hexan-1-yl]methylamino]-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)cc2c1NCC12CNC[C@H]1C2
• InChI: InChI=1S/C29H33N7O2/c1-4-18-8-21(37)5-6-24(18)35-28(30)23-13-34-36-14-19(22-12-32-26(38-3)7-17(22)2)9-25(36)27(23)33-16-29-10-20(29)11-31-15-29/h5-9,12-14,20,31,33,37H,4,10-11,15-16H2,1-3H3,(H2,30,35)/t20-,29?/m1/s1
• InChIKey: GZGPMOJUIPVWEJ-CUXXENAFSA-N
• XLogP: 4.04
• TPSA: 122.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.04
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 4-[[(5S)-3-azabicyclo[3.1.0]hexan-1-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[[(5S)-3-azabicyclo[3.1.0]hexan-1-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375024) is 4-[[(5S)-3-azabicyclo[3.1.0]hexan-1-yl]methylamino]-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-[[(5S)-3-azabicyclo[3.1.0]hexan-1-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 4-[[(5S)-3-azabicyclo[3.1.0]hexan-1-yl]methylamino]-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)cc2c1NCC12CNC[C@H]1C2.

What is the InChIKey of 4-[[(5S)-3-azabicyclo[3.1.0]hexan-1-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is GZGPMOJUIPVWEJ-CUXXENAFSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-4-18-8-21(37)5-6-24(18)35-28(30)23-13-34-36-14-19(22-12-32-26(38-3)7-17(22)2)9-25(36)27(23)33-16-29-10-20(29)11-31-15-29/h5-9,12-14,20,31,33,37H,4,10-11,15-16H2,1-3H3,(H2,30,35)/t20-,29?/m1/s1.

What are the key properties of 4-[[(5S)-3-azabicyclo[3.1.0]hexan-1-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

4-[[(5S)-3-azabicyclo[3.1.0]hexan-1-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 511.63 g/mol, XLogP of 4.04, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5S)-3-azabicyclo[3.1.0]hexan-1-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).