N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclopentylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

C30H42N8O4 — CID 23816195

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclopentylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclopentylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 23816195) has the molecular formula C30H42N8O4 and a molecular weight of 578.72 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclopentylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclopentylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• PubChem CID: 23816195
• Molecular Formula: C30H42N8O4
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.33
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclopentylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
• SMILES: COc1ccc(CNc2nc(Nc3ccc(CC(=O)NCCOCCOCCN)cc3)nc(NC3CCCC3)n2)cc1
• InChI: InChI=1S/C30H42N8O4/c1-40-26-12-8-23(9-13-26)21-33-28-36-29(34-24-4-2-3-5-24)38-30(37-28)35-25-10-6-22(7-11-25)20-27(39)32-15-17-42-19-18-41-16-14-31/h6-13,24H,2-5,14-21,31H2,1H3,(H,32,39)(H3,33,34,35,36,37,38)
• InChIKey: LNVDOFHCGYZEHB-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 157.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclopentylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclopentylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 23816195) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclopentylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclopentylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclopentylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is COc1ccc(CNc2nc(Nc3ccc(CC(=O)NCCOCCOCCN)cc3)nc(NC3CCCC3)n2)cc1.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclopentylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

The InChIKey is LNVDOFHCGYZEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N8O4/c1-40-26-12-8-23(9-13-26)21-33-28-36-29(34-24-4-2-3-5-24)38-30(37-28)35-25-10-6-22(7-11-25)20-27(39)32-15-17-42-19-18-41-16-14-31/h6-13,24H,2-5,14-21,31H2,1H3,(H,32,39)(H3,33,34,35,36,37,38).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclopentylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclopentylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 578.72 g/mol, XLogP of 3.24, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[4-[[4-(cyclopentylamino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 23816195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).