4-[[9-amino-7-(2-propan-2-yloxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid

C28H25N5O3 — CID 89316347

About 4-[[9-amino-7-(2-propan-2-yloxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid

4-[[9-amino-7-(2-propan-2-yloxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid (PubChem CID 89316347) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-[[9-amino-7-(2-propan-2-yloxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[9-amino-7-(2-propan-2-yloxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
• PubChem CID: 89316347
• Molecular Formula: C28H25N5O3
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.20
• IUPAC Name: 4-[[9-amino-7-(2-propan-2-yloxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
• SMILES: CC(C)Oc1ccccc1C1=NCc2cnc(Nc3ccc(C(=O)O)cc3)nc2-c2ccc(N)cc21
• InChI: InChI=1S/C28H25N5O3/c1-16(2)36-24-6-4-3-5-22(24)26-23-13-19(29)9-12-21(23)25-18(14-30-26)15-31-28(33-25)32-20-10-7-17(8-11-20)27(34)35/h3-13,15-16H,14,29H2,1-2H3,(H,34,35)(H,31,32,33)
• InChIKey: QBDKFUQVGIQLJH-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 122.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[9-amino-7-(2-propan-2-yloxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid?

The IUPAC name of 4-[[9-amino-7-(2-propan-2-yloxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid (CID 89316347) is 4-[[9-amino-7-(2-propan-2-yloxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[9-amino-7-(2-propan-2-yloxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid?

The canonical SMILES for 4-[[9-amino-7-(2-propan-2-yloxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid is CC(C)Oc1ccccc1C1=NCc2cnc(Nc3ccc(C(=O)O)cc3)nc2-c2ccc(N)cc21.

What is the InChIKey of 4-[[9-amino-7-(2-propan-2-yloxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid?

The InChIKey is QBDKFUQVGIQLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-16(2)36-24-6-4-3-5-22(24)26-23-13-19(29)9-12-21(23)25-18(14-30-26)15-31-28(33-25)32-20-10-7-17(8-11-20)27(34)35/h3-13,15-16H,14,29H2,1-2H3,(H,34,35)(H,31,32,33).

What are the key properties of 4-[[9-amino-7-(2-propan-2-yloxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid?

4-[[9-amino-7-(2-propan-2-yloxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid has a molecular weight of 479.54 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-amino-7-(2-propan-2-yloxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid is sourced from PubChem (CID 89316347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).