5-[[4-[2-(2-aminoethylamino)ethylamino]-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

C22H25N11O2 — CID 58325567

About 5-[[4-[2-(2-aminoethylamino)ethylamino]-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

5-[[4-[2-(2-aminoethylamino)ethylamino]-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 58325567) has the molecular formula C22H25N11O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 5-[[4-[2-(2-aminoethylamino)ethylamino]-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[[4-[2-(2-aminoethylamino)ethylamino]-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
• PubChem CID: 58325567
• Molecular Formula: C22H25N11O2
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.22
• IUPAC Name: 5-[[4-[2-(2-aminoethylamino)ethylamino]-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one
• SMILES: NCCNCCNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1
• InChI: InChI=1S/C22H25N11O2/c23-5-6-24-7-8-25-19-31-20(26-13-1-3-15-12(9-13)10-18(34)28-15)33-21(32-19)27-14-2-4-16-17(11-14)30-22(35)29-16/h1-4,9,11,24H,5-8,10,23H2,(H,28,34)(H2,29,30,35)(H3,25,26,27,31,32,33)
• InChIKey: UQAMGBSAZGHOHX-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 190.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2-aminoethylamino)ethylamino]-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?

The IUPAC name of 5-[[4-[2-(2-aminoethylamino)ethylamino]-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one (CID 58325567) is 5-[[4-[2-(2-aminoethylamino)ethylamino]-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one.

What is the SMILES notation for 5-[[4-[2-(2-aminoethylamino)ethylamino]-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?

The canonical SMILES for 5-[[4-[2-(2-aminoethylamino)ethylamino]-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one is NCCNCCNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1.

What is the InChIKey of 5-[[4-[2-(2-aminoethylamino)ethylamino]-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?

The InChIKey is UQAMGBSAZGHOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N11O2/c23-5-6-24-7-8-25-19-31-20(26-13-1-3-15-12(9-13)10-18(34)28-15)33-21(32-19)27-14-2-4-16-17(11-14)30-22(35)29-16/h1-4,9,11,24H,5-8,10,23H2,(H,28,34)(H2,29,30,35)(H3,25,26,27,31,32,33).

What are the key properties of 5-[[4-[2-(2-aminoethylamino)ethylamino]-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one?

5-[[4-[2-(2-aminoethylamino)ethylamino]-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 475.52 g/mol, XLogP of 0.98, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(2-aminoethylamino)ethylamino]-6-[(2-oxo-1,3-dihydroindol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 58325567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).