6-chloro-8-[N-[(4-methoxyphenyl)methyl]anilino]-N-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide

C27H23ClN6O2 — CID 59624628

About 6-chloro-8-[N-[(4-methoxyphenyl)methyl]anilino]-N-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide

6-chloro-8-[N-[(4-methoxyphenyl)methyl]anilino]-N-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624628) has the molecular formula C27H23ClN6O2 and a molecular weight of 498.97 g/mol. Its IUPAC name is 6-chloro-8-[N-[(4-methoxyphenyl)methyl]anilino]-N-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-8-[N-[(4-methoxyphenyl)methyl]anilino]-N-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 59624628
• Molecular Formula: C27H23ClN6O2
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.16
• IUPAC Name: 6-chloro-8-[N-[(4-methoxyphenyl)methyl]anilino]-N-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: COc1ccc(CN(c2ccccc2)c2cc(Cl)nn3c(C(=O)Nc4ccnc(C)c4)cnc23)cc1
• InChI: InChI=1S/C27H23ClN6O2/c1-18-14-20(12-13-29-18)31-27(35)24-16-30-26-23(15-25(28)32-34(24)26)33(21-6-4-3-5-7-21)17-19-8-10-22(36-2)11-9-19/h3-16H,17H2,1-2H3,(H,29,31,35)
• InChIKey: BRPYQEGRAHKANN-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[N-[(4-methoxyphenyl)methyl]anilino]-N-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 6-chloro-8-[N-[(4-methoxyphenyl)methyl]anilino]-N-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624628) is 6-chloro-8-[N-[(4-methoxyphenyl)methyl]anilino]-N-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 6-chloro-8-[N-[(4-methoxyphenyl)methyl]anilino]-N-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 6-chloro-8-[N-[(4-methoxyphenyl)methyl]anilino]-N-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is COc1ccc(CN(c2ccccc2)c2cc(Cl)nn3c(C(=O)Nc4ccnc(C)c4)cnc23)cc1.

What is the InChIKey of 6-chloro-8-[N-[(4-methoxyphenyl)methyl]anilino]-N-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is BRPYQEGRAHKANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O2/c1-18-14-20(12-13-29-18)31-27(35)24-16-30-26-23(15-25(28)32-34(24)26)33(21-6-4-3-5-7-21)17-19-8-10-22(36-2)11-9-19/h3-16H,17H2,1-2H3,(H,29,31,35).

What are the key properties of 6-chloro-8-[N-[(4-methoxyphenyl)methyl]anilino]-N-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?

6-chloro-8-[N-[(4-methoxyphenyl)methyl]anilino]-N-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 498.97 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-8-[N-[(4-methoxyphenyl)methyl]anilino]-N-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).