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

C22H38N9O5P — CID 167413183

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

2-[4-[[2-[[1-(3-hydroxybutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid (PubChem CID 167413183) has the molecular formula C22H38N9O5P and a molecular weight of 539.58 g/mol. Its IUPAC name is 2-[4-[[2-[[1-(3-hydroxybutyl)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-hydroxybutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid
• PubChem CID: 167413183
• Molecular Formula: C22H38N9O5P
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.27
• IUPAC Name: 2-[4-[[2-[[1-(3-hydroxybutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid
• SMILES: CC(O)CCn1cc(CNc2nc(NC3CCN(CCP(=O)(O)O)CC3)cc(N3CCOCC3)n2)nn1
• InChI: InChI=1S/C22H38N9O5P/c1-17(32)2-7-31-16-19(27-28-31)15-23-22-25-20(14-21(26-22)30-8-11-36-12-9-30)24-18-3-5-29(6-4-18)10-13-37(33,34)35/h14,16-18,32H,2-13,15H2,1H3,(H2,33,34,35)(H2,23,24,25,26)
• InChIKey: RWZCOKHNEGSCMZ-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 174.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	0.34
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-hydroxybutyl)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-hydroxybutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid (CID 167413183) is 2-[4-[[2-[[1-(3-hydroxybutyl)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-hydroxybutyl)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-hydroxybutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid is CC(O)CCn1cc(CNc2nc(NC3CCN(CCP(=O)(O)O)CC3)cc(N3CCOCC3)n2)nn1.

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

The InChIKey is RWZCOKHNEGSCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N9O5P/c1-17(32)2-7-31-16-19(27-28-31)15-23-22-25-20(14-21(26-22)30-8-11-36-12-9-30)24-18-3-5-29(6-4-18)10-13-37(33,34)35/h14,16-18,32H,2-13,15H2,1H3,(H2,33,34,35)(H2,23,24,25,26).

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

2-[4-[[2-[[1-(3-hydroxybutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid has a molecular weight of 539.58 g/mol, XLogP of 0.34, 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-hydroxybutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 167413183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).