3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propyl 3-(2-hydroxyethoxy)propanoate

C27H33N5O4 — CID 168745018

About 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propyl 3-(2-hydroxyethoxy)propanoate

3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propyl 3-(2-hydroxyethoxy)propanoate (PubChem CID 168745018) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 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]propyl 3-(2-hydroxyethoxy)propanoate.

Molecular Properties

• Compound Name: 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propyl 3-(2-hydroxyethoxy)propanoate
• PubChem CID: 168745018
• Molecular Formula: C27H33N5O4
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.25
• IUPAC Name: 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propyl 3-(2-hydroxyethoxy)propanoate
• SMILES: O=C(CCOCCO)OCCCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
• InChI: InChI=1S/C27H33N5O4/c33-16-19-35-18-11-26(34)36-17-5-13-29-24-20-25(31-27(30-24)23-8-3-4-12-28-23)32-14-9-21-6-1-2-7-22(21)10-15-32/h1-4,6-8,12,20,33H,5,9-11,13-19H2,(H,29,30,31)
• InChIKey: NCHQSPWHXMNBBQ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
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 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propyl 3-(2-hydroxyethoxy)propanoate?

The IUPAC name of 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propyl 3-(2-hydroxyethoxy)propanoate (CID 168745018) is 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propyl 3-(2-hydroxyethoxy)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]propyl 3-(2-hydroxyethoxy)propanoate?

The canonical SMILES for 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propyl 3-(2-hydroxyethoxy)propanoate is O=C(CCOCCO)OCCCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1.

What is the InChIKey of 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propyl 3-(2-hydroxyethoxy)propanoate?

The InChIKey is NCHQSPWHXMNBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c33-16-19-35-18-11-26(34)36-17-5-13-29-24-20-25(31-27(30-24)23-8-3-4-12-28-23)32-14-9-21-6-1-2-7-22(21)10-15-32/h1-4,6-8,12,20,33H,5,9-11,13-19H2,(H,29,30,31).

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]propyl 3-(2-hydroxyethoxy)propanoate?

3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propyl 3-(2-hydroxyethoxy)propanoate has a molecular weight of 491.59 g/mol, XLogP of 2.89, 12 rotatable bonds, 2 hydrogen bond donors, and 9 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]propyl 3-(2-hydroxyethoxy)propanoate is sourced from PubChem (CID 168745018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).