1-[4-(4-amino-3-phenylmethoxyanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine

C26H37N11O — CID 21104166

About 1-[4-(4-amino-3-phenylmethoxyanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine

1-[4-(4-amino-3-phenylmethoxyanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 21104166) has the molecular formula C26H37N11O and a molecular weight of 519.66 g/mol. Its IUPAC name is 1-[4-(4-amino-3-phenylmethoxyanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

• Compound Name: 1-[4-(4-amino-3-phenylmethoxyanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
• PubChem CID: 21104166
• Molecular Formula: C26H37N11O
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.32
• IUPAC Name: 1-[4-(4-amino-3-phenylmethoxyanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
• SMILES: Nc1ccc(Nc2nc(N3CC(N)CC(N)C3)nc(N3CC(N)CC(N)C3)n2)cc1OCc1ccccc1
• InChI: InChI=1S/C26H37N11O/c27-17-8-18(28)12-36(11-17)25-33-24(34-26(35-25)37-13-19(29)9-20(30)14-37)32-21-6-7-22(31)23(10-21)38-15-16-4-2-1-3-5-16/h1-7,10,17-20H,8-9,11-15,27-31H2,(H,32,33,34,35)
• InChIKey: RBYNIXSVRGJVFU-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 196.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-3-phenylmethoxyanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?

The IUPAC name of 1-[4-(4-amino-3-phenylmethoxyanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 21104166) is 1-[4-(4-amino-3-phenylmethoxyanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

What is the SMILES notation for 1-[4-(4-amino-3-phenylmethoxyanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?

The canonical SMILES for 1-[4-(4-amino-3-phenylmethoxyanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is Nc1ccc(Nc2nc(N3CC(N)CC(N)C3)nc(N3CC(N)CC(N)C3)n2)cc1OCc1ccccc1.

What is the InChIKey of 1-[4-(4-amino-3-phenylmethoxyanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?

The InChIKey is RBYNIXSVRGJVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N11O/c27-17-8-18(28)12-36(11-17)25-33-24(34-26(35-25)37-13-19(29)9-20(30)14-37)32-21-6-7-22(31)23(10-21)38-15-16-4-2-1-3-5-16/h1-7,10,17-20H,8-9,11-15,27-31H2,(H,32,33,34,35).

What are the key properties of 1-[4-(4-amino-3-phenylmethoxyanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?

1-[4-(4-amino-3-phenylmethoxyanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 519.66 g/mol, XLogP of 0.51, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-3-phenylmethoxyanilino)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 21104166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).