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

C28H34FN11O — CID 59624555

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

6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624555) has the molecular formula C28H34FN11O and a molecular weight of 559.65 g/mol. Its IUPAC name is 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 59624555
• Molecular Formula: C28H34FN11O
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.29
• IUPAC Name: 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CN1CCN(c2cccc(Nc3cc(NC4CCC(N)CC4)nn4c(C(=O)Nc5ccncc5F)cnc34)n2)CC1
• InChI: InChI=1S/C28H34FN11O/c1-38-11-13-39(14-12-38)26-4-2-3-24(36-26)34-22-15-25(33-19-7-5-18(30)6-8-19)37-40-23(17-32-27(22)40)28(41)35-21-9-10-31-16-20(21)29/h2-4,9-10,15-19H,5-8,11-14,30H2,1H3,(H,33,37)(H,34,36)(H,31,35,41)
• InChIKey: FUCNLEUIPMCPCL-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 141.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624555) is 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is CN1CCN(c2cccc(Nc3cc(NC4CCC(N)CC4)nn4c(C(=O)Nc5ccncc5F)cnc34)n2)CC1.

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

The InChIKey is FUCNLEUIPMCPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN11O/c1-38-11-13-39(14-12-38)26-4-2-3-24(36-26)34-22-15-25(33-19-7-5-18(30)6-8-19)37-40-23(17-32-27(22)40)28(41)35-21-9-10-31-16-20(21)29/h2-4,9-10,15-19H,5-8,11-14,30H2,1H3,(H,33,37)(H,34,36)(H,31,35,41).

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

6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 559.65 g/mol, XLogP of 3.09, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).