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

C23H27FN10O2 — CID 68762733

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

6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 68762733) has the molecular formula C23H27FN10O2 and a molecular weight of 494.54 g/mol. Its IUPAC name is 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 68762733
• Molecular Formula: C23H27FN10O2
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.23
• IUPAC Name: 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: NC1CCC(Nc2cc(Nc3ccn(CCO)n3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1
• InChI: InChI=1S/C23H27FN10O2/c24-16-12-26-7-5-17(16)30-23(36)19-13-27-22-18(29-20-6-8-33(31-20)9-10-35)11-21(32-34(19)22)28-15-3-1-14(25)2-4-15/h5-8,11-15,35H,1-4,9-10,25H2,(H,28,32)(H,29,31)(H,26,30,36)
• InChIKey: XQUDAYFKTZWHTN-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 160.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
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-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 68762733) is 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

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

The canonical SMILES for 6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is NC1CCC(Nc2cc(Nc3ccn(CCO)n3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1.

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

The InChIKey is XQUDAYFKTZWHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN10O2/c24-16-12-26-7-5-17(16)30-23(36)19-13-27-22-18(29-20-6-8-33(31-20)9-10-35)11-21(32-34(19)22)28-15-3-1-14(25)2-4-15/h5-8,11-15,35H,1-4,9-10,25H2,(H,28,32)(H,29,31)(H,26,30,36).

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

6-[(4-aminocyclohexyl)amino]-N-(3-fluoro-4-pyridinyl)-8-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 2.13, 8 rotatable bonds, 5 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-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 68762733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).