3-[[4-[6-[4,6-bis(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol

C25H42N10O4 — CID 54203081

About 3-[[4-[6-[4,6-bis(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol

3-[[4-[6-[4,6-bis(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol (PubChem CID 54203081) has the molecular formula C25H42N10O4 and a molecular weight of 546.68 g/mol. Its IUPAC name is 3-[[4-[6-[4,6-bis(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[4-[6-[4,6-bis(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol
• PubChem CID: 54203081
• Molecular Formula: C25H42N10O4
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.34
• IUPAC Name: 3-[[4-[6-[4,6-bis(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol
• SMILES: OCCCNc1nc(NCCCO)nc(C2CC3CC(c4nc(NCCCO)nc(NCCCO)n4)C2C3)n1
• InChI: InChI=1S/C25H42N10O4/c36-9-1-5-26-22-30-20(31-23(34-22)27-6-2-10-37)18-14-16-13-17(18)19(15-16)21-32-24(28-7-3-11-38)35-25(33-21)29-8-4-12-39/h16-19,36-39H,1-15H2,(H2,26,27,30,31,34)(H2,28,29,32,33,35)
• InChIKey: PQPGNMCSQKOHFF-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 206.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-[4,6-bis(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol?

The IUPAC name of 3-[[4-[6-[4,6-bis(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol (CID 54203081) is 3-[[4-[6-[4,6-bis(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol.

What is the SMILES notation for 3-[[4-[6-[4,6-bis(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol?

The canonical SMILES for 3-[[4-[6-[4,6-bis(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol is OCCCNc1nc(NCCCO)nc(C2CC3CC(c4nc(NCCCO)nc(NCCCO)n4)C2C3)n1.

What is the InChIKey of 3-[[4-[6-[4,6-bis(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol?

The InChIKey is PQPGNMCSQKOHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N10O4/c36-9-1-5-26-22-30-20(31-23(34-22)27-6-2-10-37)18-14-16-13-17(18)19(15-16)21-32-24(28-7-3-11-38)35-25(33-21)29-8-4-12-39/h16-19,36-39H,1-15H2,(H2,26,27,30,31,34)(H2,28,29,32,33,35).

What are the key properties of 3-[[4-[6-[4,6-bis(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol?

3-[[4-[6-[4,6-bis(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol has a molecular weight of 546.68 g/mol, XLogP of 0.53, 18 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[6-[4,6-bis(3-hydroxypropylamino)-1,3,5-triazin-2-yl]-2-bicyclo[2.2.1]heptanyl]-6-(3-hydroxypropylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 54203081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).