2-[4-[[2-[[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid

C23H40N9O5P — CID 167413176

About 2-[4-[[2-[[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid

2-[4-[[2-[[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid (PubChem CID 167413176) has the molecular formula C23H40N9O5P and a molecular weight of 553.61 g/mol. Its IUPAC name is 2-[4-[[2-[[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid
• PubChem CID: 167413176
• Molecular Formula: C23H40N9O5P
• Molecular Weight: 553.61 g/mol
• Exact Mass: 553.29
• IUPAC Name: 2-[4-[[2-[[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid
• SMILES: CC(C)(O)CCn1cc(CNc2nc(NC3CCN(CCP(=O)(O)O)CC3)cc(N3CCOCC3)n2)nn1
• InChI: InChI=1S/C23H40N9O5P/c1-23(2,33)5-8-32-17-19(28-29-32)16-24-22-26-20(15-21(27-22)31-9-12-37-13-10-31)25-18-3-6-30(7-4-18)11-14-38(34,35)36/h15,17-18,33H,3-14,16H2,1-2H3,(H2,34,35,36)(H2,24,25,26,27)
• InChIKey: HDVQKJNCJKLGKW-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 174.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.61
LogP ≤ 5	0.73
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-(3-hydroxy-3-methylbutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid?

The IUPAC name of 2-[4-[[2-[[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid (CID 167413176) is 2-[4-[[2-[[1-(3-hydroxy-3-methylbutyl)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-(3-hydroxy-3-methylbutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid?

The canonical SMILES for 2-[4-[[2-[[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid is CC(C)(O)CCn1cc(CNc2nc(NC3CCN(CCP(=O)(O)O)CC3)cc(N3CCOCC3)n2)nn1.

What is the InChIKey of 2-[4-[[2-[[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid?

The InChIKey is HDVQKJNCJKLGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N9O5P/c1-23(2,33)5-8-32-17-19(28-29-32)16-24-22-26-20(15-21(27-22)31-9-12-37-13-10-31)25-18-3-6-30(7-4-18)11-14-38(34,35)36/h15,17-18,33H,3-14,16H2,1-2H3,(H2,34,35,36)(H2,24,25,26,27).

What are the key properties of 2-[4-[[2-[[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid?

2-[4-[[2-[[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid has a molecular weight of 553.61 g/mol, XLogP of 0.73, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 167413176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).