2-(2-methoxyethoxy)-N-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methyl]acetamide

C27H32N6O4 — CID 59484668

About 2-(2-methoxyethoxy)-N-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methyl]acetamide

2-(2-methoxyethoxy)-N-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methyl]acetamide (PubChem CID 59484668) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-N-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-methoxyethoxy)-N-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methyl]acetamide
• PubChem CID: 59484668
• Molecular Formula: C27H32N6O4
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.25
• IUPAC Name: 2-(2-methoxyethoxy)-N-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methyl]acetamide
• SMILES: COCCOCC(=O)NCC1=Cc2c(ncnc2Nc2ccc(Oc3ccc(C)nc3)c(C)c2)NCC1
• InChI: InChI=1S/C27H32N6O4/c1-18-12-21(5-7-24(18)37-22-6-4-19(2)29-15-22)33-27-23-13-20(8-9-28-26(23)31-17-32-27)14-30-25(34)16-36-11-10-35-3/h4-7,12-13,15,17H,8-11,14,16H2,1-3H3,(H,30,34)(H2,28,31,32,33)
• InChIKey: XVDKSZYFPJPUSK-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 119.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-N-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methyl]acetamide?

The IUPAC name of 2-(2-methoxyethoxy)-N-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methyl]acetamide (CID 59484668) is 2-(2-methoxyethoxy)-N-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methyl]acetamide.

What is the SMILES notation for 2-(2-methoxyethoxy)-N-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methyl]acetamide?

The canonical SMILES for 2-(2-methoxyethoxy)-N-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methyl]acetamide is COCCOCC(=O)NCC1=Cc2c(ncnc2Nc2ccc(Oc3ccc(C)nc3)c(C)c2)NCC1.

What is the InChIKey of 2-(2-methoxyethoxy)-N-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methyl]acetamide?

The InChIKey is XVDKSZYFPJPUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-18-12-21(5-7-24(18)37-22-6-4-19(2)29-15-22)33-27-23-13-20(8-9-28-26(23)31-17-32-27)14-30-25(34)16-36-11-10-35-3/h4-7,12-13,15,17H,8-11,14,16H2,1-3H3,(H,30,34)(H2,28,31,32,33).

What are the key properties of 2-(2-methoxyethoxy)-N-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methyl]acetamide?

2-(2-methoxyethoxy)-N-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methyl]acetamide has a molecular weight of 504.59 g/mol, XLogP of 4.00, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethoxy)-N-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methyl]acetamide is sourced from PubChem (CID 59484668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).