methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate

C29H28N6O4 — CID 71044040

About methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate

methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate (PubChem CID 71044040) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate
• PubChem CID: 71044040
• Molecular Formula: C29H28N6O4
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.22
• IUPAC Name: methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate
• SMILES: CNCCOc1cccc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)OC)c4)nc4ccccn34)n2)c1
• InChI: InChI=1S/C29H28N6O4/c1-30-14-16-39-21-8-6-7-20(18-21)32-29-31-13-12-23(33-29)27-26(34-25-9-4-5-15-35(25)27)19-10-11-24(37-2)22(17-19)28(36)38-3/h4-13,15,17-18,30H,14,16H2,1-3H3,(H,31,32,33)
• InChIKey: IIVOSUWUQFPBQP-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 111.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate?

The IUPAC name of methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate (CID 71044040) is methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate.

What is the SMILES notation for methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate?

The canonical SMILES for methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate is CNCCOc1cccc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)OC)c4)nc4ccccn34)n2)c1.

What is the InChIKey of methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate?

The InChIKey is IIVOSUWUQFPBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4/c1-30-14-16-39-21-8-6-7-20(18-21)32-29-31-13-12-23(33-29)27-26(34-25-9-4-5-15-35(25)27)19-10-11-24(37-2)22(17-19)28(36)38-3/h4-13,15,17-18,30H,14,16H2,1-3H3,(H,31,32,33).

What are the key properties of methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate?

methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate has a molecular weight of 524.58 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methoxy-5-[3-[2-[3-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoate is sourced from PubChem (CID 71044040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).