4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-prop-1-ynylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C30H30ClFN6O — CID 163374887

About 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-prop-1-ynylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-prop-1-ynylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374887) has the molecular formula C30H30ClFN6O and a molecular weight of 545.06 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-prop-1-ynylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-prop-1-ynylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163374887
• Molecular Formula: C30H30ClFN6O
• Molecular Weight: 545.06 g/mol
• Exact Mass: 544.22
• IUPAC Name: 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-prop-1-ynylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CC#Cc1cc(OC)ccc1-c1cc2c(NC3CCC(N)CC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
• InChI: InChI=1S/C30H30ClFN6O/c1-3-4-18-13-23(39-2)10-11-24(18)19-14-28-29(36-22-8-6-21(33)7-9-22)25(16-35-38(28)17-19)30(34)37-27-15-20(32)5-12-26(27)31/h5,10-17,21-22,36H,6-9,33H2,1-2H3,(H2,34,37)
• InChIKey: CJUIPWIPKMSBQT-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 102.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.06
LogP ≤ 5	5.89
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-prop-1-ynylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-prop-1-ynylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374887) is 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-prop-1-ynylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-prop-1-ynylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-prop-1-ynylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CC#Cc1cc(OC)ccc1-c1cc2c(NC3CCC(N)CC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1.

What is the InChIKey of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-prop-1-ynylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is CJUIPWIPKMSBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O/c1-3-4-18-13-23(39-2)10-11-24(18)19-14-28-29(36-22-8-6-21(33)7-9-22)25(16-35-38(28)17-19)30(34)37-27-15-20(32)5-12-26(27)31/h5,10-17,21-22,36H,6-9,33H2,1-2H3,(H2,34,37).

What are the key properties of 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-prop-1-ynylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-prop-1-ynylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 545.06 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(4-methoxy-2-prop-1-ynylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).