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

C29H32ClFN8O — CID 163375204

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

1-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-methylurea (PubChem CID 163375204) has the molecular formula C29H32ClFN8O and a molecular weight of 563.08 g/mol. Its IUPAC name is 1-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-methylurea
• PubChem CID: 163375204
• Molecular Formula: C29H32ClFN8O
• Molecular Weight: 563.08 g/mol
• Exact Mass: 562.24
• IUPAC Name: 1-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-methylurea
• SMILES: CNC(=O)Nc1ccc(-c2cc3c(NC4CCC(N)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1
• InChI: InChI=1S/C29H32ClFN8O/c1-16-11-21(37-29(40)34-2)8-9-22(16)17-12-26-27(36-20-6-4-19(32)5-7-20)23(14-35-39(26)15-17)28(33)38-25-13-18(31)3-10-24(25)30/h3,8-15,19-20,36H,4-7,32H2,1-2H3,(H2,33,38)(H2,34,37,40)
• InChIKey: KJXHYKHMTIBXNC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 134.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.08
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
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 1-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-methylurea?

The IUPAC name of 1-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-methylurea (CID 163375204) is 1-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-methylurea.

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

The canonical SMILES for 1-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2cc3c(NC4CCC(N)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1.

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

The InChIKey is KJXHYKHMTIBXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN8O/c1-16-11-21(37-29(40)34-2)8-9-22(16)17-12-26-27(36-20-6-4-19(32)5-7-20)23(14-35-39(26)15-17)28(33)38-25-13-18(31)3-10-24(25)30/h3,8-15,19-20,36H,4-7,32H2,1-2H3,(H2,33,38)(H2,34,37,40).

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

1-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-methylurea has a molecular weight of 563.08 g/mol, XLogP of 5.57, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-methylurea is sourced from PubChem (CID 163375204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).