3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine

C₂₄H₂₂ClN₇ — CID 155560538

About 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine

3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine (PubChem CID 155560538) has the molecular formula C₂₄H₂₂ClN₇ and a molecular weight of 443.94 g/mol. Its IUPAC name is 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

• Compound Name: 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine
• PubChem CID: 155560538
• Molecular Formula: C₂₄H₂₂ClN₇
• Molecular Weight: 443.94 g/mol
• Exact Mass: 443.16
• IUPAC Name: 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine
• SMILES: Cn1c(Nc2ccccc2)nc2ccc(-c3cnc4c(NCC5CC5)cc(Cl)nn34)cc21
• InChI: InChI=1S/C24H22ClN7/c1-31-20-11-16(9-10-18(20)29-24(31)28-17-5-3-2-4-6-17)21-14-27-23-19(26-13-15-7-8-15)12-22(25)30-32(21)23/h2-6,9-12,14-15,26H,7-8,13H2,1H3,(H,28,29)
• InChIKey: APBYJKKXNBODGN-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 72.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.94
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine?

The IUPAC name of 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine (CID 155560538) is 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine.

What is the SMILES notation for 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine?

The canonical SMILES for 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine is Cn1c(Nc2ccccc2)nc2ccc(-c3cnc4c(NCC5CC5)cc(Cl)nn34)cc21.

What is the InChIKey of 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine?

The InChIKey is APBYJKKXNBODGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7/c1-31-20-11-16(9-10-18(20)29-24(31)28-17-5-3-2-4-6-17)21-14-27-23-19(26-13-15-7-8-15)12-22(25)30-32(21)23/h2-6,9-12,14-15,26H,7-8,13H2,1H3,(H,28,29).

What are the key properties of 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine?

3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine has a molecular weight of 443.94 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-anilino-3-methylbenzimidazol-5-yl)-6-chloro-N-(cyclopropylmethyl)imidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 155560538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155560538 — identifiers, structure, computed properties (public domain)

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