9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-N-[3-[8-[3-[[9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-2-carbonyl]amino]propylamino]octylamino]propyl]acridine-2-carboxamide

C56H74N20O2 — CID 72793162

About 9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-N-[3-[8-[3-[[9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-2-carbonyl]amino]propylamino]octylamino]propyl]acridine-2-carboxamide

9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-N-[3-[8-[3-[[9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-2-carbonyl]amino]propylamino]octylamino]propyl]acridine-2-carboxamide (PubChem CID 72793162) has the molecular formula C56H74N20O2 and a molecular weight of 1059.35 g/mol. Its IUPAC name is 9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-N-[3-[8-[3-[[9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-2-carbonyl]amino]propylamino]octylamino]propyl]acridine-2-carboxamide.

Molecular Properties

• Compound Name: 9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-N-[3-[8-[3-[[9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-2-carbonyl]amino]propylamino]octylamino]propyl]acridine-2-carboxamide
• PubChem CID: 72793162
• Molecular Formula: C56H74N20O2
• Molecular Weight: 1059.35 g/mol
• Exact Mass: 1058.63
• IUPAC Name: 9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-N-[3-[8-[3-[[9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-2-carbonyl]amino]propylamino]octylamino]propyl]acridine-2-carboxamide
• SMILES: Nc1nc(N)nc(NCCCCNc2c3ccccc3nc3ccc(C(=O)NCCCNCCCCCCCCNCCCNC(=O)c4ccc5nc6ccccc6c(NCCCCNc6nc(N)nc(N)n6)c5c4)cc23)n1
• InChI: InChI=1S/C56H74N20O2/c57-51-71-52(58)74-55(73-51)67-31-13-11-29-63-47-39-17-5-7-19-43(39)69-45-23-21-37(35-41(45)47)49(77)65-33-15-27-61-25-9-3-1-2-4-10-26-62-28-16-34-66-50(78)38-22-24-46-42(36-38)48(40-18-6-8-20-44(40)70-46)64-30-12-14-32-68-56-75-53(59)72-54(60)76-56/h5-8,17-24,35-36,61-62H,1-4,9-16,25-34H2,(H,63,69)(H,64,70)(H,65,77)(H,66,78)(H5,57,58,67,71,73,74)(H5,59,60,68,72,75,76)
• InChIKey: IRCSMALCXLDOQR-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 337.58 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1059.35
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-N-[3-[8-[3-[[9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-2-carbonyl]amino]propylamino]octylamino]propyl]acridine-2-carboxamide?

The IUPAC name of 9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-N-[3-[8-[3-[[9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-2-carbonyl]amino]propylamino]octylamino]propyl]acridine-2-carboxamide (CID 72793162) is 9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-N-[3-[8-[3-[[9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-2-carbonyl]amino]propylamino]octylamino]propyl]acridine-2-carboxamide.

What is the SMILES notation for 9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-N-[3-[8-[3-[[9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-2-carbonyl]amino]propylamino]octylamino]propyl]acridine-2-carboxamide?

The canonical SMILES for 9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-N-[3-[8-[3-[[9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-2-carbonyl]amino]propylamino]octylamino]propyl]acridine-2-carboxamide is Nc1nc(N)nc(NCCCCNc2c3ccccc3nc3ccc(C(=O)NCCCNCCCCCCCCNCCCNC(=O)c4ccc5nc6ccccc6c(NCCCCNc6nc(N)nc(N)n6)c5c4)cc23)n1.

What is the InChIKey of 9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-N-[3-[8-[3-[[9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-2-carbonyl]amino]propylamino]octylamino]propyl]acridine-2-carboxamide?

The InChIKey is IRCSMALCXLDOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H74N20O2/c57-51-71-52(58)74-55(73-51)67-31-13-11-29-63-47-39-17-5-7-19-43(39)69-45-23-21-37(35-41(45)47)49(77)65-33-15-27-61-25-9-3-1-2-4-10-26-62-28-16-34-66-50(78)38-22-24-46-42(36-38)48(40-18-6-8-20-44(40)70-46)64-30-12-14-32-68-56-75-53(59)72-54(60)76-56/h5-8,17-24,35-36,61-62H,1-4,9-16,25-34H2,(H,63,69)(H,64,70)(H,65,77)(H,66,78)(H5,57,58,67,71,73,74)(H5,59,60,68,72,75,76).

What are the key properties of 9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-N-[3-[8-[3-[[9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-2-carbonyl]amino]propylamino]octylamino]propyl]acridine-2-carboxamide?

9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-N-[3-[8-[3-[[9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-2-carbonyl]amino]propylamino]octylamino]propyl]acridine-2-carboxamide has a molecular weight of 1059.35 g/mol, XLogP of 6.86, 33 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]-N-[3-[8-[3-[[9-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]butylamino]acridine-2-carbonyl]amino]propylamino]octylamino]propyl]acridine-2-carboxamide is sourced from PubChem (CID 72793162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).