N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclobutylamino)-6-[(4-hydroxycyclohexyl)amino]-1,3,5-triazin-2-yl]amino]benzamide

C26H40N8O4 — CID 23956676

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclobutylamino)-6-[(4-hydroxycyclohexyl)amino]-1,3,5-triazin-2-yl]amino]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclobutylamino)-6-[(4-hydroxycyclohexyl)amino]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 23956676) has the molecular formula C26H40N8O4 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclobutylamino)-6-[(4-hydroxycyclohexyl)amino]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclobutylamino)-6-[(4-hydroxycyclohexyl)amino]-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 23956676
• Molecular Formula: C26H40N8O4
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.32
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclobutylamino)-6-[(4-hydroxycyclohexyl)amino]-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: NCCOCCOCCNC(=O)c1ccc(Nc2nc(NC3CCC3)nc(NC3CCC(O)CC3)n2)cc1
• InChI: InChI=1S/C26H40N8O4/c27-12-14-37-16-17-38-15-13-28-23(36)18-4-6-20(7-5-18)30-25-32-24(29-19-2-1-3-19)33-26(34-25)31-21-8-10-22(35)11-9-21/h4-7,19,21-22,35H,1-3,8-17,27H2,(H,28,36)(H3,29,30,31,32,33,34)
• InChIKey: TWVTUDBTQRENAQ-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 168.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	6
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]-4-[[4-(cyclobutylamino)-6-[(4-hydroxycyclohexyl)amino]-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclobutylamino)-6-[(4-hydroxycyclohexyl)amino]-1,3,5-triazin-2-yl]amino]benzamide (CID 23956676) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclobutylamino)-6-[(4-hydroxycyclohexyl)amino]-1,3,5-triazin-2-yl]amino]benzamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclobutylamino)-6-[(4-hydroxycyclohexyl)amino]-1,3,5-triazin-2-yl]amino]benzamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclobutylamino)-6-[(4-hydroxycyclohexyl)amino]-1,3,5-triazin-2-yl]amino]benzamide is NCCOCCOCCNC(=O)c1ccc(Nc2nc(NC3CCC3)nc(NC3CCC(O)CC3)n2)cc1.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclobutylamino)-6-[(4-hydroxycyclohexyl)amino]-1,3,5-triazin-2-yl]amino]benzamide?

The InChIKey is TWVTUDBTQRENAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N8O4/c27-12-14-37-16-17-38-15-13-28-23(36)18-4-6-20(7-5-18)30-25-32-24(29-19-2-1-3-19)33-26(34-25)31-21-8-10-22(35)11-9-21/h4-7,19,21-22,35H,1-3,8-17,27H2,(H,28,36)(H3,29,30,31,32,33,34).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclobutylamino)-6-[(4-hydroxycyclohexyl)amino]-1,3,5-triazin-2-yl]amino]benzamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclobutylamino)-6-[(4-hydroxycyclohexyl)amino]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 528.66 g/mol, XLogP of 2.02, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(cyclobutylamino)-6-[(4-hydroxycyclohexyl)amino]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 23956676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).