6-[(4-aminocyclohexyl)amino]-8-[[6-(cyclohexylamino)-2-pyridinyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide

C29H35FN10O — CID 70827849

About 6-[(4-aminocyclohexyl)amino]-8-[[6-(cyclohexylamino)-2-pyridinyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide

6-[(4-aminocyclohexyl)amino]-8-[[6-(cyclohexylamino)-2-pyridinyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 70827849) has the molecular formula C29H35FN10O and a molecular weight of 558.67 g/mol. Its IUPAC name is 6-[(4-aminocyclohexyl)amino]-8-[[6-(cyclohexylamino)-2-pyridinyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(4-aminocyclohexyl)amino]-8-[[6-(cyclohexylamino)-2-pyridinyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 70827849
• Molecular Formula: C29H35FN10O
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.30
• IUPAC Name: 6-[(4-aminocyclohexyl)amino]-8-[[6-(cyclohexylamino)-2-pyridinyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: NC1CCC(Nc2cc(Nc3cccc(NC4CCCCC4)n3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1
• InChI: InChI=1S/C29H35FN10O/c30-21-16-32-14-13-22(21)37-29(41)24-17-33-28-23(15-27(39-40(24)28)35-20-11-9-18(31)10-12-20)36-26-8-4-7-25(38-26)34-19-5-2-1-3-6-19/h4,7-8,13-20H,1-3,5-6,9-12,31H2,(H,35,39)(H,32,37,41)(H2,34,36,38)
• InChIKey: XRQBUQWCTIUILX-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 147.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4-aminocyclohexyl)amino]-8-[[6-(cyclohexylamino)-2-pyridinyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[(4-aminocyclohexyl)amino]-8-[[6-(cyclohexylamino)-2-pyridinyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (CID 70827849) is 6-[(4-aminocyclohexyl)amino]-8-[[6-(cyclohexylamino)-2-pyridinyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[(4-aminocyclohexyl)amino]-8-[[6-(cyclohexylamino)-2-pyridinyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-[(4-aminocyclohexyl)amino]-8-[[6-(cyclohexylamino)-2-pyridinyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is NC1CCC(Nc2cc(Nc3cccc(NC4CCCCC4)n3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1.

What is the InChIKey of 6-[(4-aminocyclohexyl)amino]-8-[[6-(cyclohexylamino)-2-pyridinyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is XRQBUQWCTIUILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN10O/c30-21-16-32-14-13-22(21)37-29(41)24-17-33-28-23(15-27(39-40(24)28)35-20-11-9-18(31)10-12-20)36-26-8-4-7-25(38-26)34-19-5-2-1-3-6-19/h4,7-8,13-20H,1-3,5-6,9-12,31H2,(H,35,39)(H,32,37,41)(H2,34,36,38).

What are the key properties of 6-[(4-aminocyclohexyl)amino]-8-[[6-(cyclohexylamino)-2-pyridinyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

6-[(4-aminocyclohexyl)amino]-8-[[6-(cyclohexylamino)-2-pyridinyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 558.67 g/mol, XLogP of 5.08, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-aminocyclohexyl)amino]-8-[[6-(cyclohexylamino)-2-pyridinyl]amino]-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 70827849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).