2-[[4-ethyl-6-[4-[2-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-4-carbonyl]amino]ethoxymethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-[[4-[4-ethyl-6-[[5-(2-hydroxyethylcarbamoyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methoxy]ethyl]pyridine-3-carboxamide

C54H74N24O6 — CID 91459123

About 2-[[4-ethyl-6-[4-[2-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-4-carbonyl]amino]ethoxymethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-[[4-[4-ethyl-6-[[5-(2-hydroxyethylcarbamoyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methoxy]ethyl]pyridine-3-carboxamide

2-[[4-ethyl-6-[4-[2-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-4-carbonyl]amino]ethoxymethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-[[4-[4-ethyl-6-[[5-(2-hydroxyethylcarbamoyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methoxy]ethyl]pyridine-3-carboxamide (PubChem CID 91459123) has the molecular formula C54H74N24O6 and a molecular weight of 1155.35 g/mol. Its IUPAC name is 2-[[4-ethyl-6-[4-[2-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-4-carbonyl]amino]ethoxymethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-[[4-[4-ethyl-6-[[5-(2-hydroxyethylcarbamoyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methoxy]ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-ethyl-6-[4-[2-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-4-carbonyl]amino]ethoxymethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-[[4-[4-ethyl-6-[[5-(2-hydroxyethylcarbamoyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methoxy]ethyl]pyridine-3-carboxamide
• PubChem CID: 91459123
• Molecular Formula: C54H74N24O6
• Molecular Weight: 1155.35 g/mol
• Exact Mass: 1154.62
• IUPAC Name: 2-[[4-ethyl-6-[4-[2-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-4-carbonyl]amino]ethoxymethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-[[4-[4-ethyl-6-[[5-(2-hydroxyethylcarbamoyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methoxy]ethyl]pyridine-3-carboxamide
• SMILES: CCc1nc(Nc2cc(C(=O)NCCOCN3CCN(c4nc(CC)nc(Nc5ncccc5C(=O)NCCOCN5CCN(c6nc(CC)nc(Nc7ccc(C(=O)NCCO)cn7)n6)CC5)n4)CC3)ccn2)nc(N2CCN(C)CC2)n1
• InChI: InChI=1S/C54H74N24O6/c1-5-40-61-49(64-43-11-10-38(34-60-43)47(81)57-15-30-79)70-53(67-40)77-26-20-75(21-27-77)36-84-32-17-59-48(82)39-9-8-13-56-45(39)69-51-63-42(7-3)68-54(72-51)78-28-22-74(23-29-78)35-83-31-16-58-46(80)37-12-14-55-44(33-37)65-50-62-41(6-2)66-52(71-50)76-24-18-73(4)19-25-76/h8-14,33-34,79H,5-7,15-32,35-36H2,1-4H3,(H,57,81)(H,58,80)(H,59,82)(H,55,62,65,66,71)(H,56,63,68,69,72)(H,60,61,64,67,70)
• InChIKey: HTMVXKNZSIHUAD-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 336.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.35
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-6-[4-[2-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-4-carbonyl]amino]ethoxymethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-[[4-[4-ethyl-6-[[5-(2-hydroxyethylcarbamoyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methoxy]ethyl]pyridine-3-carboxamide?

The IUPAC name of 2-[[4-ethyl-6-[4-[2-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-4-carbonyl]amino]ethoxymethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-[[4-[4-ethyl-6-[[5-(2-hydroxyethylcarbamoyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methoxy]ethyl]pyridine-3-carboxamide (CID 91459123) is 2-[[4-ethyl-6-[4-[2-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-4-carbonyl]amino]ethoxymethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-[[4-[4-ethyl-6-[[5-(2-hydroxyethylcarbamoyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methoxy]ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[[4-ethyl-6-[4-[2-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-4-carbonyl]amino]ethoxymethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-[[4-[4-ethyl-6-[[5-(2-hydroxyethylcarbamoyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methoxy]ethyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[[4-ethyl-6-[4-[2-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-4-carbonyl]amino]ethoxymethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-[[4-[4-ethyl-6-[[5-(2-hydroxyethylcarbamoyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methoxy]ethyl]pyridine-3-carboxamide is CCc1nc(Nc2cc(C(=O)NCCOCN3CCN(c4nc(CC)nc(Nc5ncccc5C(=O)NCCOCN5CCN(c6nc(CC)nc(Nc7ccc(C(=O)NCCO)cn7)n6)CC5)n4)CC3)ccn2)nc(N2CCN(C)CC2)n1.

What is the InChIKey of 2-[[4-ethyl-6-[4-[2-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-4-carbonyl]amino]ethoxymethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-[[4-[4-ethyl-6-[[5-(2-hydroxyethylcarbamoyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methoxy]ethyl]pyridine-3-carboxamide?

The InChIKey is HTMVXKNZSIHUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H74N24O6/c1-5-40-61-49(64-43-11-10-38(34-60-43)47(81)57-15-30-79)70-53(67-40)77-26-20-75(21-27-77)36-84-32-17-59-48(82)39-9-8-13-56-45(39)69-51-63-42(7-3)68-54(72-51)78-28-22-74(23-29-78)35-83-31-16-58-46(80)37-12-14-55-44(33-37)65-50-62-41(6-2)66-52(71-50)76-24-18-73(4)19-25-76/h8-14,33-34,79H,5-7,15-32,35-36H2,1-4H3,(H,57,81)(H,58,80)(H,59,82)(H,55,62,65,66,71)(H,56,63,68,69,72)(H,60,61,64,67,70).

What are the key properties of 2-[[4-ethyl-6-[4-[2-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-4-carbonyl]amino]ethoxymethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-[[4-[4-ethyl-6-[[5-(2-hydroxyethylcarbamoyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methoxy]ethyl]pyridine-3-carboxamide?

2-[[4-ethyl-6-[4-[2-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-4-carbonyl]amino]ethoxymethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-[[4-[4-ethyl-6-[[5-(2-hydroxyethylcarbamoyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methoxy]ethyl]pyridine-3-carboxamide has a molecular weight of 1155.35 g/mol, XLogP of 0.87, 27 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-ethyl-6-[4-[2-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-4-carbonyl]amino]ethoxymethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-[2-[[4-[4-ethyl-6-[[5-(2-hydroxyethylcarbamoyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]methoxy]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 91459123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).