4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide

C25H25ClN6O4S — CID 59851944

About 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide

4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide (PubChem CID 59851944) has the molecular formula C25H25ClN6O4S and a molecular weight of 541.03 g/mol. Its IUPAC name is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
• PubChem CID: 59851944
• Molecular Formula: C25H25ClN6O4S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.13
• IUPAC Name: 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
• SMILES: O=C1Cc2cnc(Nc3ccc(S(=O)(=O)NCCCN4CCCC4=O)cc3)nc2-c2ccc(Cl)cc2N1
• InChI: InChI=1S/C25H25ClN6O4S/c26-17-4-9-20-21(14-17)30-22(33)13-16-15-27-25(31-24(16)20)29-18-5-7-19(8-6-18)37(35,36)28-10-2-12-32-11-1-3-23(32)34/h4-9,14-15,28H,1-3,10-13H2,(H,30,33)(H,27,29,31)
• InChIKey: KPYMVVLCTMAXTB-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 133.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
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 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide?

The IUPAC name of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide (CID 59851944) is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide.

What is the SMILES notation for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide?

The canonical SMILES for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide is O=C1Cc2cnc(Nc3ccc(S(=O)(=O)NCCCN4CCCC4=O)cc3)nc2-c2ccc(Cl)cc2N1.

What is the InChIKey of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide?

The InChIKey is KPYMVVLCTMAXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O4S/c26-17-4-9-20-21(14-17)30-22(33)13-16-15-27-25(31-24(16)20)29-18-5-7-19(8-6-18)37(35,36)28-10-2-12-32-11-1-3-23(32)34/h4-9,14-15,28H,1-3,10-13H2,(H,30,33)(H,27,29,31).

What are the key properties of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide?

4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide has a molecular weight of 541.03 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 59851944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).