2-N-[4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine

C14H24N12 — CID 139460803

About 2-N-[4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine

2-N-[4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 139460803) has the molecular formula C14H24N12 and a molecular weight of 360.43 g/mol. Its IUPAC name is 2-N-[4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-[4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 139460803
• Molecular Formula: C14H24N12
• Molecular Weight: 360.43 g/mol
• Exact Mass: 360.22
• IUPAC Name: 2-N-[4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine
• SMILES: Nc1nc(N)nc(NCCCCNc2nc(N)nc(N3CCCC3)n2)n1
• InChI: InChI=1S/C14H24N12/c15-9-20-10(16)22-12(21-9)18-5-1-2-6-19-13-23-11(17)24-14(25-13)26-7-3-4-8-26/h1-8H2,(H3,17,19,23,24,25)(H5,15,16,18,20,21,22)
• InChIKey: SFFKOCJCKKPXBL-UHFFFAOYSA-N
• XLogP: -0.29
• TPSA: 182.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.43
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-[4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine (CID 139460803) is 2-N-[4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 2-N-[4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N-[4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine is Nc1nc(N)nc(NCCCCNc2nc(N)nc(N3CCCC3)n2)n1.

What is the InChIKey of 2-N-[4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine?

The InChIKey is SFFKOCJCKKPXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N12/c15-9-20-10(16)22-12(21-9)18-5-1-2-6-19-13-23-11(17)24-14(25-13)26-7-3-4-8-26/h1-8H2,(H3,17,19,23,24,25)(H5,15,16,18,20,21,22).

What are the key properties of 2-N-[4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine?

2-N-[4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 360.43 g/mol, XLogP of -0.29, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 139460803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).