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

C19H29N11O2 — CID 21103989

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

1-[4-(3,5-diaminopiperidin-1-yl)-6-(3-nitroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 21103989) has the molecular formula C19H29N11O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-[4-(3,5-diaminopiperidin-1-yl)-6-(3-nitroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

• Compound Name: 1-[4-(3,5-diaminopiperidin-1-yl)-6-(3-nitroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
• PubChem CID: 21103989
• Molecular Formula: C19H29N11O2
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.25
• IUPAC Name: 1-[4-(3,5-diaminopiperidin-1-yl)-6-(3-nitroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
• SMILES: NC1CC(N)CN(c2nc(Nc3cccc([N+](=O)[O-])c3)nc(N3CC(N)CC(N)C3)n2)C1
• InChI: InChI=1S/C19H29N11O2/c20-11-4-12(21)8-28(7-11)18-25-17(24-15-2-1-3-16(6-15)30(31)32)26-19(27-18)29-9-13(22)5-14(23)10-29/h1-3,6,11-14H,4-5,7-10,20-23H2,(H,24,25,26,27)
• InChIKey: OTJSTUPPQMZMDG-UHFFFAOYSA-N
• XLogP: -0.75
• TPSA: 204.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-(3,5-diaminopiperidin-1-yl)-6-(3-nitroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 21103989) is 1-[4-(3,5-diaminopiperidin-1-yl)-6-(3-nitroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

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

The canonical SMILES for 1-[4-(3,5-diaminopiperidin-1-yl)-6-(3-nitroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is NC1CC(N)CN(c2nc(Nc3cccc([N+](=O)[O-])c3)nc(N3CC(N)CC(N)C3)n2)C1.

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

The InChIKey is OTJSTUPPQMZMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N11O2/c20-11-4-12(21)8-28(7-11)18-25-17(24-15-2-1-3-16(6-15)30(31)32)26-19(27-18)29-9-13(22)5-14(23)10-29/h1-3,6,11-14H,4-5,7-10,20-23H2,(H,24,25,26,27).

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

1-[4-(3,5-diaminopiperidin-1-yl)-6-(3-nitroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 443.52 g/mol, XLogP of -0.75, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,5-diaminopiperidin-1-yl)-6-(3-nitroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 21103989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).