[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid

C26H46N11O4P — CID 118965373

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

[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid (PubChem CID 118965373) has the molecular formula C26H46N11O4P and a molecular weight of 607.70 g/mol. Its IUPAC name is [2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid
• PubChem CID: 118965373
• Molecular Formula: C26H46N11O4P
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.35
• IUPAC Name: [2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid
• SMILES: Nc1cc(N2CCC(NC(=O)CP(=O)(O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
• InChI: InChI=1S/C26H46N11O4P/c27-23-16-24(36-14-8-21(9-15-36)31-25(38)19-42(39,40)41)33-26(32-23)30-17-22-18-37(35-34-22)13-5-11-28-10-4-12-29-20-6-2-1-3-7-20/h16,18,20-21,28-29H,1-15,17,19H2,(H,31,38)(H2,39,40,41)(H3,27,30,32,33)
• InChIKey: JREMORQEKVQJOU-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 208.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid?

The IUPAC name of [2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid (CID 118965373) is [2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid.

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

The canonical SMILES for [2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid is Nc1cc(N2CCC(NC(=O)CP(=O)(O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.

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

The InChIKey is JREMORQEKVQJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N11O4P/c27-23-16-24(36-14-8-21(9-15-36)31-25(38)19-42(39,40)41)33-26(32-23)30-17-22-18-37(35-34-22)13-5-11-28-10-4-12-29-20-6-2-1-3-7-20/h16,18,20-21,28-29H,1-15,17,19H2,(H,31,38)(H2,39,40,41)(H3,27,30,32,33).

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

[2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid has a molecular weight of 607.70 g/mol, XLogP of 0.82, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-4-yl]amino]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 118965373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).