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

C28H36N12O3 — CID 58519991

IUPAC2-[[4-[[4-[2-(dimethylamino)ethylamino]-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide
SMILESCNCCNc1nc(NCCN(C)C)nc(Nc2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4c(c3)NC(=O)C4)cc2)n1
InChIInChI=1S/C28H36N12O3/c1-17(41)24(25(43)32-21-6-5-18-15-23(42)34-22(18)16-21)39-38-20-9-7-19(8-10-20)33-28-36-26(30-12-11-29-2)35-27(37-28)31-13-14-40(3)4/h5-10,16,24,29H,11-15H2,1-4H3,(H,32,43)(H,34,42)(H3,30,31,33,35,36,37)/b39-38+
InChIKeyCPXOFASSXIJIMY-YMZYAJTMSA-N
MW588.68 g/mol
LogP2.39
Rot. Bonds15

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

2-[[4-[[4-[2-(dimethylamino)ethylamino]-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide (PubChem CID 58519991) has the molecular formula C28H36N12O3 and a molecular weight of 588.68 g/mol. Its IUPAC name is 2-[[4-[[4-[2-(dimethylamino)ethylamino]-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide.

Molecular Properties

Compound Name2-[[4-[[4-[2-(dimethylamino)ethylamino]-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide
PubChem CID58519991
Molecular FormulaC28H36N12O3
Molecular Weight588.68 g/mol
Exact Mass588.30
IUPAC Name2-[[4-[[4-[2-(dimethylamino)ethylamino]-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide
SMILESCNCCNc1nc(NCCN(C)C)nc(Nc2ccc(/N=N/C(C(C)=O)C(=O)Nc3ccc4c(c3)NC(=O)C4)cc2)n1
InChIInChI=1S/C28H36N12O3/c1-17(41)24(25(43)32-21-6-5-18-15-23(42)34-22(18)16-21)39-38-20-9-7-19(8-10-20)33-28-36-26(30-12-11-29-2)35-27(37-28)31-13-14-40(3)4/h5-10,16,24,29H,11-15H2,1-4H3,(H,32,43)(H,34,42)(H3,30,31,33,35,36,37)/b39-38+
InChIKeyCPXOFASSXIJIMY-YMZYAJTMSA-N
XLogP2.39
TPSA190.02 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.68
LogP ≤ 52.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[2-(dimethylamino)ethylamino]-6-[2-(methylamino)ethylamino]-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-[2-(dimethylamino)ethylamino]-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide (CID 58519991) is 2-[[4-[[4-[2-(dimethylamino)ethylamino]-6-[2-(methylamino)ethylamino]-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-[2-(dimethylamino)ethylamino]-6-[2-(methylamino)ethylamino]-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-[2-(dimethylamino)ethylamino]-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide is CNCCNc1nc(NCCN(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-[2-(dimethylamino)ethylamino]-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?
The InChIKey is CPXOFASSXIJIMY-YMZYAJTMSA-N. The full InChI is InChI=1S/C28H36N12O3/c1-17(41)24(25(43)32-21-6-5-18-15-23(42)34-22(18)16-21)39-38-20-9-7-19(8-10-20)33-28-36-26(30-12-11-29-2)35-27(37-28)31-13-14-40(3)4/h5-10,16,24,29H,11-15H2,1-4H3,(H,32,43)(H,34,42)(H3,30,31,33,35,36,37)/b39-38+.
What are the key properties of 2-[[4-[[4-[2-(dimethylamino)ethylamino]-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)butanamide?
2-[[4-[[4-[2-(dimethylamino)ethylamino]-6-[2-(methylamino)ethylamino]-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 588.68 g/mol, XLogP of 2.39, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[2-(dimethylamino)ethylamino]-6-[2-(methylamino)ethylamino]-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 58519991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).