2-[4-[[2-[[1-(2-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid

C21H36N9O5P — CID 167413196

About 2-[4-[[2-[[1-(2-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid

2-[4-[[2-[[1-(2-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid (PubChem CID 167413196) has the molecular formula C21H36N9O5P and a molecular weight of 525.55 g/mol. Its IUPAC name is 2-[4-[[2-[[1-(2-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[[1-(2-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid
• PubChem CID: 167413196
• Molecular Formula: C21H36N9O5P
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.26
• IUPAC Name: 2-[4-[[2-[[1-(2-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid
• SMILES: CC(O)Cn1cc(CNc2nc(NC3CCN(CCP(=O)(O)O)CC3)cc(N3CCOCC3)n2)nn1
• InChI: InChI=1S/C21H36N9O5P/c1-16(31)14-30-15-18(26-27-30)13-22-21-24-19(12-20(25-21)29-6-9-35-10-7-29)23-17-2-4-28(5-3-17)8-11-36(32,33)34/h12,15-17,31H,2-11,13-14H2,1H3,(H2,32,33,34)(H2,22,23,24,25)
• InChIKey: OZWXWOBKVBLYNR-UHFFFAOYSA-N
• XLogP: -0.05
• TPSA: 174.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[1-(2-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid?

The IUPAC name of 2-[4-[[2-[[1-(2-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid (CID 167413196) is 2-[4-[[2-[[1-(2-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid.

What is the SMILES notation for 2-[4-[[2-[[1-(2-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid?

The canonical SMILES for 2-[4-[[2-[[1-(2-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid is CC(O)Cn1cc(CNc2nc(NC3CCN(CCP(=O)(O)O)CC3)cc(N3CCOCC3)n2)nn1.

What is the InChIKey of 2-[4-[[2-[[1-(2-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid?

The InChIKey is OZWXWOBKVBLYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N9O5P/c1-16(31)14-30-15-18(26-27-30)13-22-21-24-19(12-20(25-21)29-6-9-35-10-7-29)23-17-2-4-28(5-3-17)8-11-36(32,33)34/h12,15-17,31H,2-11,13-14H2,1H3,(H2,32,33,34)(H2,22,23,24,25).

What are the key properties of 2-[4-[[2-[[1-(2-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid?

2-[4-[[2-[[1-(2-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid has a molecular weight of 525.55 g/mol, XLogP of -0.05, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[[1-(2-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 167413196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).