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

C25H35N9O3 — CID 23956666

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(propan-2-ylamino)-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 23956666) has the molecular formula C25H35N9O3 and a molecular weight of 509.62 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(propan-2-ylamino)-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(propan-2-ylamino)-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 23956666
• Molecular Formula: C25H35N9O3
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.29
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(propan-2-ylamino)-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: CC(C)Nc1nc(NCc2ccncc2)nc(Nc2ccc(C(=O)NCCOCCOCCN)cc2)n1
• InChI: InChI=1S/C25H35N9O3/c1-18(2)30-24-32-23(29-17-19-7-10-27-11-8-19)33-25(34-24)31-21-5-3-20(4-6-21)22(35)28-12-14-37-16-15-36-13-9-26/h3-8,10-11,18H,9,12-17,26H2,1-2H3,(H,28,35)(H3,29,30,31,32,33,34)
• InChIKey: VPVDJTAGVPNCMU-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 161.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	2.16
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]-4-[[4-(propan-2-ylamino)-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(propan-2-ylamino)-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide (CID 23956666) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(propan-2-ylamino)-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide.

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

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(propan-2-ylamino)-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide is CC(C)Nc1nc(NCc2ccncc2)nc(Nc2ccc(C(=O)NCCOCCOCCN)cc2)n1.

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

The InChIKey is VPVDJTAGVPNCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N9O3/c1-18(2)30-24-32-23(29-17-19-7-10-27-11-8-19)33-25(34-24)31-21-5-3-20(4-6-21)22(35)28-12-14-37-16-15-36-13-9-26/h3-8,10-11,18H,9,12-17,26H2,1-2H3,(H,28,35)(H3,29,30,31,32,33,34).

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-(propan-2-ylamino)-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 509.62 g/mol, XLogP of 2.16, 16 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]-4-[[4-(propan-2-ylamino)-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 23956666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).