3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-methylpyridin-2-one

C22H21Cl2N8O2+ — CID 164560338

About 3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-methylpyridin-2-one

3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-methylpyridin-2-one (PubChem CID 164560338) has the molecular formula C22H21Cl2N8O2+ and a molecular weight of 500.37 g/mol. Its IUPAC name is 3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-methylpyridin-2-one
• PubChem CID: 164560338
• Molecular Formula: C22H21Cl2N8O2+
• Molecular Weight: 500.37 g/mol
• Exact Mass: 499.12
• IUPAC Name: 3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-methylpyridin-2-one
• SMILES: [H]/N=C/C(Oc1cnc2nc(Nc3cc(C4CC4)cn(C)c3=O)n(C)c2c1Cl)=C1\[NH2+]C=CN=C1Cl
• InChI: InChI=1S/C22H20Cl2N8O2/c1-31-10-12(11-3-4-11)7-13(21(31)33)29-22-30-20-18(32(22)2)16(23)15(9-28-20)34-14(8-25)17-19(24)27-6-5-26-17/h5-11,25-26H,3-4H2,1-2H3,(H,28,29,30)/p+1/b17-14+,25-8+
• InChIKey: KWRXFJYUYYJVKR-UNTRTLGVSA-O
• XLogP: 2.87
• TPSA: 126.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.37
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-methylpyridin-2-one?

The IUPAC name of 3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-methylpyridin-2-one (CID 164560338) is 3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-methylpyridin-2-one.

What is the SMILES notation for 3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-methylpyridin-2-one?

The canonical SMILES for 3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-methylpyridin-2-one is [H]/N=C/C(Oc1cnc2nc(Nc3cc(C4CC4)cn(C)c3=O)n(C)c2c1Cl)=C1\[NH2+]C=CN=C1Cl.

What is the InChIKey of 3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-methylpyridin-2-one?

The InChIKey is KWRXFJYUYYJVKR-UNTRTLGVSA-O. The full InChI is InChI=1S/C22H20Cl2N8O2/c1-31-10-12(11-3-4-11)7-13(21(31)33)29-22-30-20-18(32(22)2)16(23)15(9-28-20)34-14(8-25)17-19(24)27-6-5-26-17/h5-11,25-26H,3-4H2,1-2H3,(H,28,29,30)/p+1/b17-14+,25-8+.

What are the key properties of 3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-methylpyridin-2-one?

3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-methylpyridin-2-one has a molecular weight of 500.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-chloro-6-[(1E)-1-(3-chloro-1H-pyrazin-1-ium-2-ylidene)-2-iminoethoxy]-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-cyclopropyl-1-methylpyridin-2-one is sourced from PubChem (CID 164560338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).