4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(2-chloro-4-methoxyphenyl)-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C29H32Cl2N6O — CID 163375825

About 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(2-chloro-4-methoxyphenyl)-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(2-chloro-4-methoxyphenyl)-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375825) has the molecular formula C29H32Cl2N6O and a molecular weight of 551.52 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(2-chloro-4-methoxyphenyl)-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(2-chloro-4-methoxyphenyl)-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375825
• Molecular Formula: C29H32Cl2N6O
• Molecular Weight: 551.52 g/mol
• Exact Mass: 550.20
• IUPAC Name: 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(2-chloro-4-methoxyphenyl)-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: COc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(/C(N)=N/c4ccccc4Cl)cnn3c2)c(Cl)c1
• InChI: InChI=1S/C29H32Cl2N6O/c1-28(2)25(11-12-29(28,3)33)36-26-20(27(32)35-23-8-6-5-7-21(23)30)15-34-37-16-17(13-24(26)37)19-10-9-18(38-4)14-22(19)31/h5-10,13-16,25,36H,11-12,33H2,1-4H3,(H2,32,35)/t25-,29+/m1/s1
• InChIKey: QDOGVKZZIHSUAQ-IRPSRAIASA-N
• XLogP: 6.67
• TPSA: 102.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(2-chloro-4-methoxyphenyl)-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(2-chloro-4-methoxyphenyl)-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375825) is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(2-chloro-4-methoxyphenyl)-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

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

The canonical SMILES for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(2-chloro-4-methoxyphenyl)-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is COc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(/C(N)=N/c4ccccc4Cl)cnn3c2)c(Cl)c1.

What is the InChIKey of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(2-chloro-4-methoxyphenyl)-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is QDOGVKZZIHSUAQ-IRPSRAIASA-N. The full InChI is InChI=1S/C29H32Cl2N6O/c1-28(2)25(11-12-29(28,3)33)36-26-20(27(32)35-23-8-6-5-7-21(23)30)15-34-37-16-17(13-24(26)37)19-10-9-18(38-4)14-22(19)31/h5-10,13-16,25,36H,11-12,33H2,1-4H3,(H2,32,35)/t25-,29+/m1/s1.

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

4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(2-chloro-4-methoxyphenyl)-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 551.52 g/mol, XLogP of 6.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(2-chloro-4-methoxyphenyl)-N'-(2-chlorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).