methyl 2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate

C30H32ClFN6O3 — CID 163375113

About methyl 2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate

methyl 2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate (PubChem CID 163375113) has the molecular formula C30H32ClFN6O3 and a molecular weight of 579.08 g/mol. Its IUPAC name is methyl 2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate
• PubChem CID: 163375113
• Molecular Formula: C30H32ClFN6O3
• Molecular Weight: 579.08 g/mol
• Exact Mass: 578.22
• IUPAC Name: methyl 2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate
• SMILES: COC(=O)COc1ccc(-c2cc3c(NC4CCC(N)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1
• InChI: InChI=1S/C30H32ClFN6O3/c1-17-11-22(41-16-28(39)40-2)8-9-23(17)18-12-27-29(36-21-6-4-20(33)5-7-21)24(14-35-38(27)15-18)30(34)37-26-13-19(32)3-10-25(26)31/h3,8-15,20-21,36H,4-7,16,33H2,1-2H3,(H2,34,37)
• InChIKey: YTPQJNNAJFOHPD-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 129.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.08
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
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 methyl 2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate?

The IUPAC name of methyl 2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate (CID 163375113) is methyl 2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate?

The canonical SMILES for methyl 2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate is COC(=O)COc1ccc(-c2cc3c(NC4CCC(N)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1.

What is the InChIKey of methyl 2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate?

The InChIKey is YTPQJNNAJFOHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN6O3/c1-17-11-22(41-16-28(39)40-2)8-9-23(17)18-12-27-29(36-21-6-4-20(33)5-7-21)24(14-35-38(27)15-18)30(34)37-26-13-19(32)3-10-25(26)31/h3,8-15,20-21,36H,4-7,16,33H2,1-2H3,(H2,34,37).

What are the key properties of methyl 2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate?

methyl 2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate has a molecular weight of 579.08 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenoxy]acetate is sourced from PubChem (CID 163375113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).