N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide

C28H27N7O3 — CID 44611113

About N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide

N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide (PubChem CID 44611113) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 44611113
• Molecular Formula: C28H27N7O3
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.22
• IUPAC Name: N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide
• SMILES: COCCOc1ccc2nc(C)c(-c3ccnc(Nc4ccc(C(=O)Nc5ccccc5N)cc4)n3)n2c1
• InChI: InChI=1S/C28H27N7O3/c1-18-26(35-17-21(38-16-15-37-2)11-12-25(35)31-18)24-13-14-30-28(34-24)32-20-9-7-19(8-10-20)27(36)33-23-6-4-3-5-22(23)29/h3-14,17H,15-16,29H2,1-2H3,(H,33,36)(H,30,32,34)
• InChIKey: VJSQLBKCTGVYBC-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 128.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide (CID 44611113) is N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide is COCCOc1ccc2nc(C)c(-c3ccnc(Nc4ccc(C(=O)Nc5ccccc5N)cc4)n3)n2c1.

What is the InChIKey of N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide?

The InChIKey is VJSQLBKCTGVYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-18-26(35-17-21(38-16-15-37-2)11-12-25(35)31-18)24-13-14-30-28(34-24)32-20-9-7-19(8-10-20)27(36)33-23-6-4-3-5-22(23)29/h3-14,17H,15-16,29H2,1-2H3,(H,33,36)(H,30,32,34).

What are the key properties of N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide?

N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 509.57 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[4-[6-(2-methoxyethoxy)-2-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 44611113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).