3-[[4-amino-6-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-1,3,5-triazin-2-yl]amino]propan-1-ol

C18H30N10O2 — CID 54396372

About 3-[[4-amino-6-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-1,3,5-triazin-2-yl]amino]propan-1-ol

3-[[4-amino-6-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-1,3,5-triazin-2-yl]amino]propan-1-ol (PubChem CID 54396372) has the molecular formula C18H30N10O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 3-[[4-amino-6-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-1,3,5-triazin-2-yl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[4-amino-6-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-1,3,5-triazin-2-yl]amino]propan-1-ol
• PubChem CID: 54396372
• Molecular Formula: C18H30N10O2
• Molecular Weight: 418.51 g/mol
• Exact Mass: 418.26
• IUPAC Name: 3-[[4-amino-6-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-1,3,5-triazin-2-yl]amino]propan-1-ol
• SMILES: Nc1nc(NCCCO)nc(C2CCCC(c3nc(N)nc(NCCCO)n3)C2)n1
• InChI: InChI=1S/C18H30N10O2/c19-15-23-13(25-17(27-15)21-6-2-8-29)11-4-1-5-12(10-11)14-24-16(20)28-18(26-14)22-7-3-9-30/h11-12,29-30H,1-10H2,(H3,19,21,23,25,27)(H3,20,22,24,26,28)
• InChIKey: VKGFOUNUWUGMCE-UHFFFAOYSA-N
• XLogP: 0.25
• TPSA: 193.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	418.51
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	6
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 3-[[4-amino-6-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-1,3,5-triazin-2-yl]amino]propan-1-ol?

The IUPAC name of 3-[[4-amino-6-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-1,3,5-triazin-2-yl]amino]propan-1-ol (CID 54396372) is 3-[[4-amino-6-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-1,3,5-triazin-2-yl]amino]propan-1-ol.

What is the SMILES notation for 3-[[4-amino-6-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-1,3,5-triazin-2-yl]amino]propan-1-ol?

The canonical SMILES for 3-[[4-amino-6-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-1,3,5-triazin-2-yl]amino]propan-1-ol is Nc1nc(NCCCO)nc(C2CCCC(c3nc(N)nc(NCCCO)n3)C2)n1.

What is the InChIKey of 3-[[4-amino-6-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-1,3,5-triazin-2-yl]amino]propan-1-ol?

The InChIKey is VKGFOUNUWUGMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N10O2/c19-15-23-13(25-17(27-15)21-6-2-8-29)11-4-1-5-12(10-11)14-24-16(20)28-18(26-14)22-7-3-9-30/h11-12,29-30H,1-10H2,(H3,19,21,23,25,27)(H3,20,22,24,26,28).

What are the key properties of 3-[[4-amino-6-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-1,3,5-triazin-2-yl]amino]propan-1-ol?

3-[[4-amino-6-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-1,3,5-triazin-2-yl]amino]propan-1-ol has a molecular weight of 418.51 g/mol, XLogP of 0.25, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-6-[3-[4-amino-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]cyclohexyl]-1,3,5-triazin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 54396372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).