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

C31H44N8O5 — CID 23984457

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(2,3-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 23984457) has the molecular formula C31H44N8O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(2,3-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(2,3-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 23984457
• Molecular Formula: C31H44N8O5
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.34
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(2,3-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: COc1cccc(CNc2nc(Nc3cccc(C(=O)NCCOCCOCCN)c3)nc(NC3CCCCC3)n2)c1OC
• InChI: InChI=1S/C31H44N8O5/c1-41-26-13-7-9-23(27(26)42-2)21-34-29-37-30(35-24-10-4-3-5-11-24)39-31(38-29)36-25-12-6-8-22(20-25)28(40)33-15-17-44-19-18-43-16-14-32/h6-9,12-13,20,24H,3-5,10-11,14-19,21,32H2,1-2H3,(H,33,40)(H3,34,35,36,37,38,39)
• InChIKey: QYJUAZGQRNVRAT-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 166.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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]-3-[[4-(cyclohexylamino)-6-[(2,3-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(2,3-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide (CID 23984457) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(2,3-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide.

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

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(2,3-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide is COc1cccc(CNc2nc(Nc3cccc(C(=O)NCCOCCOCCN)c3)nc(NC3CCCCC3)n2)c1OC.

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

The InChIKey is QYJUAZGQRNVRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O5/c1-41-26-13-7-9-23(27(26)42-2)21-34-29-37-30(35-24-10-4-3-5-11-24)39-31(38-29)36-25-12-6-8-22(20-25)28(40)33-15-17-44-19-18-43-16-14-32/h6-9,12-13,20,24H,3-5,10-11,14-19,21,32H2,1-2H3,(H,33,40)(H3,34,35,36,37,38,39).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(2,3-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 608.74 g/mol, XLogP of 3.71, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(cyclohexylamino)-6-[(2,3-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 23984457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).