N-methyl-6-[1-methyl-3-(4-methylphenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-amine;pyridine-4-carbaldehyde

C34H40N8O2 — CID 144654460

About N-methyl-6-[1-methyl-3-(4-methylphenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-amine;pyridine-4-carbaldehyde

N-methyl-6-[1-methyl-3-(4-methylphenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-amine;pyridine-4-carbaldehyde (PubChem CID 144654460) has the molecular formula C34H40N8O2 and a molecular weight of 592.75 g/mol. Its IUPAC name is N-methyl-6-[1-methyl-3-(4-methylphenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-amine;pyridine-4-carbaldehyde.

Molecular Properties

• Compound Name: N-methyl-6-[1-methyl-3-(4-methylphenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-amine;pyridine-4-carbaldehyde
• PubChem CID: 144654460
• Molecular Formula: C34H40N8O2
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.33
• IUPAC Name: N-methyl-6-[1-methyl-3-(4-methylphenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-amine;pyridine-4-carbaldehyde
• SMILES: CNc1cn2nc(-c3c(-c4ccc(C)cc4)nn(C)c3C3CCN(C4CCOCC4)CC3)ccc2n1.O=Cc1ccncc1
• InChI: InChI=1S/C28H35N7O.C6H5NO/c1-19-4-6-20(7-5-19)27-26(23-8-9-25-30-24(29-2)18-35(25)31-23)28(33(3)32-27)21-10-14-34(15-11-21)22-12-16-36-17-13-22;8-5-6-1-3-7-4-2-6/h4-9,18,21-22,29H,10-17H2,1-3H3;1-5H
• InChIKey: HCKGPWBNBBAKJW-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 102.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[1-methyl-3-(4-methylphenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-amine;pyridine-4-carbaldehyde?

The IUPAC name of N-methyl-6-[1-methyl-3-(4-methylphenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-amine;pyridine-4-carbaldehyde (CID 144654460) is N-methyl-6-[1-methyl-3-(4-methylphenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-amine;pyridine-4-carbaldehyde.

What is the SMILES notation for N-methyl-6-[1-methyl-3-(4-methylphenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-amine;pyridine-4-carbaldehyde?

The canonical SMILES for N-methyl-6-[1-methyl-3-(4-methylphenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-amine;pyridine-4-carbaldehyde is CNc1cn2nc(-c3c(-c4ccc(C)cc4)nn(C)c3C3CCN(C4CCOCC4)CC3)ccc2n1.O=Cc1ccncc1.

What is the InChIKey of N-methyl-6-[1-methyl-3-(4-methylphenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-amine;pyridine-4-carbaldehyde?

The InChIKey is HCKGPWBNBBAKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O.C6H5NO/c1-19-4-6-20(7-5-19)27-26(23-8-9-25-30-24(29-2)18-35(25)31-23)28(33(3)32-27)21-10-14-34(15-11-21)22-12-16-36-17-13-22;8-5-6-1-3-7-4-2-6/h4-9,18,21-22,29H,10-17H2,1-3H3;1-5H.

What are the key properties of N-methyl-6-[1-methyl-3-(4-methylphenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-amine;pyridine-4-carbaldehyde?

N-methyl-6-[1-methyl-3-(4-methylphenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-amine;pyridine-4-carbaldehyde has a molecular weight of 592.75 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-6-[1-methyl-3-(4-methylphenyl)-5-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-amine;pyridine-4-carbaldehyde is sourced from PubChem (CID 144654460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).