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

C29H30ClFN6O2 — CID 163374934

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

methyl 4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoate (PubChem CID 163374934) has the molecular formula C29H30ClFN6O2 and a molecular weight of 549.05 g/mol. Its IUPAC name is methyl 4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoate
• PubChem CID: 163374934
• Molecular Formula: C29H30ClFN6O2
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.21
• IUPAC Name: methyl 4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoate
• SMILES: COC(=O)c1ccc(-c2cc3c(NC4CCC(N)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1
• InChI: InChI=1S/C29H30ClFN6O2/c1-16-11-17(29(38)39-2)3-9-22(16)18-12-26-27(35-21-7-5-20(32)6-8-21)23(14-34-37(26)15-18)28(33)36-25-13-19(31)4-10-24(25)30/h3-4,9-15,20-21,35H,5-8,32H2,1-2H3,(H2,33,36)
• InChIKey: PWQIXTZPQHZAKR-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 120.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	5.61
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 methyl 4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoate?

The IUPAC name of methyl 4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoate (CID 163374934) is methyl 4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoate.

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

The canonical SMILES for methyl 4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoate is COC(=O)c1ccc(-c2cc3c(NC4CCC(N)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1.

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

The InChIKey is PWQIXTZPQHZAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6O2/c1-16-11-17(29(38)39-2)3-9-22(16)18-12-26-27(35-21-7-5-20(32)6-8-21)23(14-34-37(26)15-18)28(33)36-25-13-19(31)4-10-24(25)30/h3-4,9-15,20-21,35H,5-8,32H2,1-2H3,(H2,33,36).

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

methyl 4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoate has a molecular weight of 549.05 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoate is sourced from PubChem (CID 163374934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).