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

C19H29F2N11 — CID 21104130

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

1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(2,5-difluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 21104130) has the molecular formula C19H29F2N11 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(2,5-difluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

• Compound Name: 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(2,5-difluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
• PubChem CID: 21104130
• Molecular Formula: C19H29F2N11
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.26
• IUPAC Name: 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(2,5-difluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
• SMILES: NC1CC(N)CN(c2nc(NNc3cc(F)ccc3F)nc(N3CC(N)CC(N)C3)n2)C1
• InChI: InChI=1S/C19H29F2N11/c20-10-1-2-15(21)16(3-10)29-30-17-26-18(31-6-11(22)4-12(23)7-31)28-19(27-17)32-8-13(24)5-14(25)9-32/h1-3,11-14,29H,4-9,22-25H2,(H,26,27,28,30)
• InChIKey: XMEAHCGZZOLWKL-UHFFFAOYSA-N
• XLogP: -0.68
• TPSA: 173.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(2,5-difluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?

The IUPAC name of 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(2,5-difluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 21104130) is 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(2,5-difluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

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

The canonical SMILES for 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(2,5-difluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is NC1CC(N)CN(c2nc(NNc3cc(F)ccc3F)nc(N3CC(N)CC(N)C3)n2)C1.

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

The InChIKey is XMEAHCGZZOLWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N11/c20-10-1-2-15(21)16(3-10)29-30-17-26-18(31-6-11(22)4-12(23)7-31)28-19(27-17)32-8-13(24)5-14(25)9-32/h1-3,11-14,29H,4-9,22-25H2,(H,26,27,28,30).

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

1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(2,5-difluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 449.51 g/mol, XLogP of -0.68, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(2,5-difluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 21104130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).