3-(2-anilino-7-fluoro-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine

C₂₆H₂₆ClFN₈ — CID 155540082

About 3-(2-anilino-7-fluoro-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine

3-(2-anilino-7-fluoro-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine (PubChem CID 155540082) has the molecular formula C₂₆H₂₆ClFN₈ and a molecular weight of 505.00 g/mol. Its IUPAC name is 3-(2-anilino-7-fluoro-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

• Compound Name: 3-(2-anilino-7-fluoro-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine
• PubChem CID: 155540082
• Molecular Formula: C₂₆H₂₆ClFN₈
• Molecular Weight: 505.00 g/mol
• Exact Mass: 504.20
• IUPAC Name: 3-(2-anilino-7-fluoro-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine
• SMILES: CN1CCC(CNc2cc(Cl)nn3c(-c4cc(F)c5nc(Nc6ccccc6)[nH]c5c4)cnc23)CC1
• InChI: InChI=1S/C26H26ClFN8/c1-35-9-7-16(8-10-35)14-29-21-13-23(27)34-36-22(15-30-25(21)36)17-11-19(28)24-20(12-17)32-26(33-24)31-18-5-3-2-4-6-18/h2-6,11-13,15-16,29H,7-10,14H2,1H3,(H2,31,32,33)
• InChIKey: KCNZTRADVNKNEF-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 86.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.00
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-anilino-7-fluoro-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine?

The IUPAC name of 3-(2-anilino-7-fluoro-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine (CID 155540082) is 3-(2-anilino-7-fluoro-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine.

What is the SMILES notation for 3-(2-anilino-7-fluoro-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine?

The canonical SMILES for 3-(2-anilino-7-fluoro-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine is CN1CCC(CNc2cc(Cl)nn3c(-c4cc(F)c5nc(Nc6ccccc6)[nH]c5c4)cnc23)CC1.

What is the InChIKey of 3-(2-anilino-7-fluoro-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine?

The InChIKey is KCNZTRADVNKNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN8/c1-35-9-7-16(8-10-35)14-29-21-13-23(27)34-36-22(15-30-25(21)36)17-11-19(28)24-20(12-17)32-26(33-24)31-18-5-3-2-4-6-18/h2-6,11-13,15-16,29H,7-10,14H2,1H3,(H2,31,32,33).

What are the key properties of 3-(2-anilino-7-fluoro-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine?

3-(2-anilino-7-fluoro-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine has a molecular weight of 505.00 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-anilino-7-fluoro-3H-benzimidazol-5-yl)-6-chloro-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 155540082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155540082 — identifiers, structure, computed properties (public domain)

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