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

C29H35N9O3 — CID 23758198

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(benzylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 23758198) has the molecular formula C29H35N9O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(benzylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(benzylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 23758198
• Molecular Formula: C29H35N9O3
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.29
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(benzylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: NCCOCCOCCNC(=O)c1cccc(Nc2nc(NCc3ccccc3)nc(NCc3ccccn3)n2)c1
• InChI: InChI=1S/C29H35N9O3/c30-12-15-40-17-18-41-16-14-32-26(39)23-9-6-11-24(19-23)35-29-37-27(33-20-22-7-2-1-3-8-22)36-28(38-29)34-21-25-10-4-5-13-31-25/h1-11,13,19H,12,14-18,20-21,30H2,(H,32,39)(H3,33,34,35,36,37,38)
• InChIKey: NLMQUEPMZYIIRB-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 161.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	2.96
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]-3-[[4-(benzylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(benzylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide (CID 23758198) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(benzylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide.

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

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(benzylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide is NCCOCCOCCNC(=O)c1cccc(Nc2nc(NCc3ccccc3)nc(NCc3ccccn3)n2)c1.

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

The InChIKey is NLMQUEPMZYIIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O3/c30-12-15-40-17-18-41-16-14-32-26(39)23-9-6-11-24(19-23)35-29-37-27(33-20-22-7-2-1-3-8-22)36-28(38-29)34-21-25-10-4-5-13-31-25/h1-11,13,19H,12,14-18,20-21,30H2,(H,32,39)(H3,33,34,35,36,37,38).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[[4-(benzylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 557.66 g/mol, XLogP of 2.96, 17 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]-3-[[4-(benzylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 23758198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).