2-[3-[3-(methylamino)propyl]anilino]-9-thiophen-3-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C26H25N5OS — CID 143213884

About 2-[3-[3-(methylamino)propyl]anilino]-9-thiophen-3-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-[3-[3-(methylamino)propyl]anilino]-9-thiophen-3-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 143213884) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 2-[3-[3-(methylamino)propyl]anilino]-9-thiophen-3-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

• Compound Name: 2-[3-[3-(methylamino)propyl]anilino]-9-thiophen-3-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• PubChem CID: 143213884
• Molecular Formula: C26H25N5OS
• Molecular Weight: 455.59 g/mol
• Exact Mass: 455.18
• IUPAC Name: 2-[3-[3-(methylamino)propyl]anilino]-9-thiophen-3-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• SMILES: CNCCCc1cccc(Nc2ncc3c(n2)-c2ccc(-c4ccsc4)cc2NC(=O)C3)c1
• InChI: InChI=1S/C26H25N5OS/c1-27-10-3-5-17-4-2-6-21(12-17)29-26-28-15-20-14-24(32)30-23-13-18(19-9-11-33-16-19)7-8-22(23)25(20)31-26/h2,4,6-9,11-13,15-16,27H,3,5,10,14H2,1H3,(H,30,32)(H,28,29,31)
• InChIKey: FJOBMBBJAAQYIE-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 78.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.59
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(methylamino)propyl]anilino]-9-thiophen-3-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The IUPAC name of 2-[3-[3-(methylamino)propyl]anilino]-9-thiophen-3-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 143213884) is 2-[3-[3-(methylamino)propyl]anilino]-9-thiophen-3-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

What is the SMILES notation for 2-[3-[3-(methylamino)propyl]anilino]-9-thiophen-3-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The canonical SMILES for 2-[3-[3-(methylamino)propyl]anilino]-9-thiophen-3-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is CNCCCc1cccc(Nc2ncc3c(n2)-c2ccc(-c4ccsc4)cc2NC(=O)C3)c1.

What is the InChIKey of 2-[3-[3-(methylamino)propyl]anilino]-9-thiophen-3-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The InChIKey is FJOBMBBJAAQYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-27-10-3-5-17-4-2-6-21(12-17)29-26-28-15-20-14-24(32)30-23-13-18(19-9-11-33-16-19)7-8-22(23)25(20)31-26/h2,4,6-9,11-13,15-16,27H,3,5,10,14H2,1H3,(H,30,32)(H,28,29,31).

What are the key properties of 2-[3-[3-(methylamino)propyl]anilino]-9-thiophen-3-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

2-[3-[3-(methylamino)propyl]anilino]-9-thiophen-3-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 455.59 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(methylamino)propyl]anilino]-9-thiophen-3-yl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 143213884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).