4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C24H32BrN7O — CID 163375923

About 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375923) has the molecular formula C24H32BrN7O and a molecular weight of 514.47 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375923
• Molecular Formula: C24H32BrN7O
• Molecular Weight: 514.47 g/mol
• Exact Mass: 513.19
• IUPAC Name: 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(OC)ncc1/N=C(\N)c1cnn2cc(Br)cc2c1N[C@@H]1CC[C@](C)(N)C1(C)C
• InChI: InChI=1S/C24H32BrN7O/c1-6-14-9-20(33-5)28-12-17(14)30-22(26)16-11-29-32-13-15(25)10-18(32)21(16)31-19-7-8-24(4,27)23(19,2)3/h9-13,19,31H,6-8,27H2,1-5H3,(H2,26,30)/t19-,24+/m1/s1
• InChIKey: BEQVLMLKVRDHGW-DVECYGJZSA-N
• XLogP: 4.42
• TPSA: 115.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375923) is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

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

The canonical SMILES for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(OC)ncc1/N=C(\N)c1cnn2cc(Br)cc2c1N[C@@H]1CC[C@](C)(N)C1(C)C.

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

The InChIKey is BEQVLMLKVRDHGW-DVECYGJZSA-N. The full InChI is InChI=1S/C24H32BrN7O/c1-6-14-9-20(33-5)28-12-17(14)30-22(26)16-11-29-32-13-15(25)10-18(32)21(16)31-19-7-8-24(4,27)23(19,2)3/h9-13,19,31H,6-8,27H2,1-5H3,(H2,26,30)/t19-,24+/m1/s1.

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

4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 514.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-(4-ethyl-6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).