N-[6-[[3-cyano-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-8-yl]amino]-2-pyridinyl]-2,2-dimethylpropanamide

C23H28N8O2 — CID 162390659

About N-[6-[[3-cyano-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-8-yl]amino]-2-pyridinyl]-2,2-dimethylpropanamide

N-[6-[[3-cyano-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-8-yl]amino]-2-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 162390659) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[6-[[3-cyano-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-8-yl]amino]-2-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[6-[[3-cyano-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-8-yl]amino]-2-pyridinyl]-2,2-dimethylpropanamide
• PubChem CID: 162390659
• Molecular Formula: C23H28N8O2
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.23
• IUPAC Name: N-[6-[[3-cyano-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-8-yl]amino]-2-pyridinyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)Nc1cccc(Nc2cc(N[C@@H]3CCCC[C@H]3O)nn3c(C#N)cnc23)n1
• InChI: InChI=1S/C23H28N8O2/c1-23(2,3)22(33)29-19-10-6-9-18(28-19)27-16-11-20(26-15-7-4-5-8-17(15)32)30-31-14(12-24)13-25-21(16)31/h6,9-11,13,15,17,32H,4-5,7-8H2,1-3H3,(H,26,30)(H2,27,28,29,33)/t15-,17-/m1/s1
• InChIKey: IXRUEEJMYQDAFH-NVXWUHKLSA-N
• XLogP: 3.44
• TPSA: 140.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[3-cyano-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-8-yl]amino]-2-pyridinyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[6-[[3-cyano-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-8-yl]amino]-2-pyridinyl]-2,2-dimethylpropanamide (CID 162390659) is N-[6-[[3-cyano-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-8-yl]amino]-2-pyridinyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[6-[[3-cyano-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-8-yl]amino]-2-pyridinyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[6-[[3-cyano-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-8-yl]amino]-2-pyridinyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1cccc(Nc2cc(N[C@@H]3CCCC[C@H]3O)nn3c(C#N)cnc23)n1.

What is the InChIKey of N-[6-[[3-cyano-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-8-yl]amino]-2-pyridinyl]-2,2-dimethylpropanamide?

The InChIKey is IXRUEEJMYQDAFH-NVXWUHKLSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-23(2,3)22(33)29-19-10-6-9-18(28-19)27-16-11-20(26-15-7-4-5-8-17(15)32)30-31-14(12-24)13-25-21(16)31/h6,9-11,13,15,17,32H,4-5,7-8H2,1-3H3,(H,26,30)(H2,27,28,29,33)/t15-,17-/m1/s1.

What are the key properties of N-[6-[[3-cyano-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-8-yl]amino]-2-pyridinyl]-2,2-dimethylpropanamide?

N-[6-[[3-cyano-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-8-yl]amino]-2-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 448.53 g/mol, XLogP of 3.44, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[3-cyano-6-[[(1R,2R)-2-hydroxycyclohexyl]amino]imidazo[1,2-b]pyridazin-8-yl]amino]-2-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 162390659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).