2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one

C28H33N7O2 — CID 148585912

About 2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one

2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 148585912) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

• Compound Name: 2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one
• PubChem CID: 148585912
• Molecular Formula: C28H33N7O2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.27
• IUPAC Name: 2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one
• SMILES: CCCCNN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)CC1
• InChI: InChI=1S/C28H33N7O2/c1-3-4-13-30-35-16-14-34(15-17-35)27(37)20-9-11-22(12-10-20)31-28-29-19-21-18-25(36)33(2)24-8-6-5-7-23(24)26(21)32-28/h5-12,19,30H,3-4,13-18H2,1-2H3,(H,29,31,32)
• InChIKey: MZRNKUOIKBXVBY-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one?

The IUPAC name of 2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one (CID 148585912) is 2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one.

What is the SMILES notation for 2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one?

The canonical SMILES for 2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one is CCCCNN1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccccc3N(C)C(=O)C4)cc2)CC1.

What is the InChIKey of 2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one?

The InChIKey is MZRNKUOIKBXVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-3-4-13-30-35-16-14-34(15-17-35)27(37)20-9-11-22(12-10-20)31-28-29-19-21-18-25(36)33(2)24-8-6-5-7-23(24)26(21)32-28/h5-12,19,30H,3-4,13-18H2,1-2H3,(H,29,31,32).

What are the key properties of 2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one?

2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 499.62 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(butylamino)piperazine-1-carbonyl]anilino]-7-methyl-5H-pyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 148585912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).