2-[[4-[[4-[3-(dimethylamino)propylamino]-6-[3-(methylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide

C30H40N12O3 — CID 58519989

About 2-[[4-[[4-[3-(dimethylamino)propylamino]-6-[3-(methylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide

2-[[4-[[4-[3-(dimethylamino)propylamino]-6-[3-(methylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide (PubChem CID 58519989) has the molecular formula C30H40N12O3 and a molecular weight of 616.73 g/mol. Its IUPAC name is 2-[[4-[[4-[3-(dimethylamino)propylamino]-6-[3-(methylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide.

Molecular Properties

• Compound Name: 2-[[4-[[4-[3-(dimethylamino)propylamino]-6-[3-(methylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide
• PubChem CID: 58519989
• Molecular Formula: C30H40N12O3
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.33
• IUPAC Name: 2-[[4-[[4-[3-(dimethylamino)propylamino]-6-[3-(methylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide
• SMILES: CNCCCNc1nc(NCCCN(C)C)nc(Nc2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4c(c3)NC(=O)C4)cc2)n1
• InChI: InChI=1S/C30H40N12O3/c1-19(43)26(27(45)34-23-8-7-20-17-25(44)36-24(20)18-23)41-40-22-11-9-21(10-12-22)35-30-38-28(32-14-5-13-31-2)37-29(39-30)33-15-6-16-42(3)4/h7-12,18,26,31H,5-6,13-17H2,1-4H3,(H,34,45)(H,36,44)(H3,32,33,35,37,38,39)/b41-40+
• InChIKey: GSBHKVDMPUNOMV-CDJCAARLSA-N
• XLogP: 3.17
• TPSA: 190.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[3-(dimethylamino)propylamino]-6-[3-(methylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?

The IUPAC name of 2-[[4-[[4-[3-(dimethylamino)propylamino]-6-[3-(methylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide (CID 58519989) is 2-[[4-[[4-[3-(dimethylamino)propylamino]-6-[3-(methylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide.

What is the SMILES notation for 2-[[4-[[4-[3-(dimethylamino)propylamino]-6-[3-(methylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?

The canonical SMILES for 2-[[4-[[4-[3-(dimethylamino)propylamino]-6-[3-(methylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide is CNCCCNc1nc(NCCCN(C)C)nc(Nc2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4c(c3)NC(=O)C4)cc2)n1.

What is the InChIKey of 2-[[4-[[4-[3-(dimethylamino)propylamino]-6-[3-(methylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?

The InChIKey is GSBHKVDMPUNOMV-CDJCAARLSA-N. The full InChI is InChI=1S/C30H40N12O3/c1-19(43)26(27(45)34-23-8-7-20-17-25(44)36-24(20)18-23)41-40-22-11-9-21(10-12-22)35-30-38-28(32-14-5-13-31-2)37-29(39-30)33-15-6-16-42(3)4/h7-12,18,26,31H,5-6,13-17H2,1-4H3,(H,34,45)(H,36,44)(H3,32,33,35,37,38,39)/b41-40+.

What are the key properties of 2-[[4-[[4-[3-(dimethylamino)propylamino]-6-[3-(methylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?

2-[[4-[[4-[3-(dimethylamino)propylamino]-6-[3-(methylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide has a molecular weight of 616.73 g/mol, XLogP of 3.17, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[3-(dimethylamino)propylamino]-6-[3-(methylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide is sourced from PubChem (CID 58519989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).