2-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonous acid

C25H46N11O2P — CID 145051817

About 2-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonous acid

2-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonous acid (PubChem CID 145051817) has the molecular formula C25H46N11O2P and a molecular weight of 563.69 g/mol. Its IUPAC name is 2-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonous acid.

Molecular Properties

• Compound Name: 2-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonous acid
• PubChem CID: 145051817
• Molecular Formula: C25H46N11O2P
• Molecular Weight: 563.69 g/mol
• Exact Mass: 563.36
• IUPAC Name: 2-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonous acid
• SMILES: Nc1cc(N2CCN(CCP(O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
• InChI: InChI=1S/C25H46N11O2P/c26-23-18-24(35-14-12-34(13-15-35)16-17-39(37)38)31-25(30-23)29-19-22-20-36(33-32-22)11-5-9-27-8-4-10-28-21-6-2-1-3-7-21/h18,20-21,27-28,37-38H,1-17,19H2,(H3,26,29,30,31)
• InChIKey: VZIRXZSXQYTAFL-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 165.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	563.69
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonous acid?

The IUPAC name of 2-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonous acid (CID 145051817) is 2-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonous acid.

What is the SMILES notation for 2-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonous acid?

The canonical SMILES for 2-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonous acid is Nc1cc(N2CCN(CCP(O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.

What is the InChIKey of 2-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonous acid?

The InChIKey is VZIRXZSXQYTAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N11O2P/c26-23-18-24(35-14-12-34(13-15-35)16-17-39(37)38)31-25(30-23)29-19-22-20-36(33-32-22)11-5-9-27-8-4-10-28-21-6-2-1-3-7-21/h18,20-21,27-28,37-38H,1-17,19H2,(H3,26,29,30,31).

What are the key properties of 2-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonous acid?

2-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonous acid has a molecular weight of 563.69 g/mol, XLogP of 0.97, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonous acid is sourced from PubChem (CID 145051817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).