[3-[[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]methyl]-1-bicyclo[1.1.1]pentanyl] 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoate

C36H47N5O6 — CID 168745021

About [3-[[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]methyl]-1-bicyclo[1.1.1]pentanyl] 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoate

[3-[[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]methyl]-1-bicyclo[1.1.1]pentanyl] 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoate (PubChem CID 168745021) has the molecular formula C36H47N5O6 and a molecular weight of 645.80 g/mol. Its IUPAC name is [3-[[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]methyl]-1-bicyclo[1.1.1]pentanyl] 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: [3-[[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]methyl]-1-bicyclo[1.1.1]pentanyl] 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoate
• PubChem CID: 168745021
• Molecular Formula: C36H47N5O6
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.35
• IUPAC Name: [3-[[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]methyl]-1-bicyclo[1.1.1]pentanyl] 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoate
• SMILES: CCOCCOCCOCCOCCC(=O)OC12CC(CNc3cc(N4CCc5ccccc5CC4)nc(-c4ccccn4)n3)(C1)C2
• InChI: InChI=1S/C36H47N5O6/c1-2-43-17-18-45-21-22-46-20-19-44-16-12-33(42)47-36-24-35(25-36,26-36)27-38-31-23-32(40-34(39-31)30-9-5-6-13-37-30)41-14-10-28-7-3-4-8-29(28)11-15-41/h3-9,13,23H,2,10-12,14-22,24-27H2,1H3,(H,38,39,40)
• InChIKey: OBXYOCJRAVFDLB-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 117.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]methyl]-1-bicyclo[1.1.1]pentanyl] 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoate?

The IUPAC name of [3-[[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]methyl]-1-bicyclo[1.1.1]pentanyl] 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoate (CID 168745021) is [3-[[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]methyl]-1-bicyclo[1.1.1]pentanyl] 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoate.

What is the SMILES notation for [3-[[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]methyl]-1-bicyclo[1.1.1]pentanyl] 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoate?

The canonical SMILES for [3-[[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]methyl]-1-bicyclo[1.1.1]pentanyl] 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoate is CCOCCOCCOCCOCCC(=O)OC12CC(CNc3cc(N4CCc5ccccc5CC4)nc(-c4ccccn4)n3)(C1)C2.

What is the InChIKey of [3-[[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]methyl]-1-bicyclo[1.1.1]pentanyl] 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoate?

The InChIKey is OBXYOCJRAVFDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O6/c1-2-43-17-18-45-21-22-46-20-19-44-16-12-33(42)47-36-24-35(25-36,26-36)27-38-31-23-32(40-34(39-31)30-9-5-6-13-37-30)41-14-10-28-7-3-4-8-29(28)11-15-41/h3-9,13,23H,2,10-12,14-22,24-27H2,1H3,(H,38,39,40).

What are the key properties of [3-[[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]methyl]-1-bicyclo[1.1.1]pentanyl] 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoate?

[3-[[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]methyl]-1-bicyclo[1.1.1]pentanyl] 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoate has a molecular weight of 645.80 g/mol, XLogP of 4.50, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]methyl]-1-bicyclo[1.1.1]pentanyl] 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoate is sourced from PubChem (CID 168745021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).