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

C22H38N9O5P — CID 167413295

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

2-[4-[[2-[[1-(4-hydroxybutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid (PubChem CID 167413295) has the molecular formula C22H38N9O5P and a molecular weight of 539.58 g/mol. Its IUPAC name is 2-[4-[[2-[[1-(4-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-(4-hydroxybutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid
• PubChem CID: 167413295
• Molecular Formula: C22H38N9O5P
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.27
• IUPAC Name: 2-[4-[[2-[[1-(4-hydroxybutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid
• SMILES: O=P(O)(O)CCN1CCC(Nc2cc(N3CCOCC3)nc(NCc3cn(CCCCO)nn3)n2)CC1
• InChI: InChI=1S/C22H38N9O5P/c32-11-2-1-5-31-17-19(27-28-31)16-23-22-25-20(15-21(26-22)30-8-12-36-13-9-30)24-18-3-6-29(7-4-18)10-14-37(33,34)35/h15,17-18,32H,1-14,16H2,(H2,33,34,35)(H2,23,24,25,26)
• InChIKey: WTBMCVNCILGTLW-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 174.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• 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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[1-(4-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-(4-hydroxybutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid (CID 167413295) is 2-[4-[[2-[[1-(4-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-(4-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-(4-hydroxybutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid is O=P(O)(O)CCN1CCC(Nc2cc(N3CCOCC3)nc(NCc3cn(CCCCO)nn3)n2)CC1.

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

The InChIKey is WTBMCVNCILGTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N9O5P/c32-11-2-1-5-31-17-19(27-28-31)16-23-22-25-20(15-21(26-22)30-8-12-36-13-9-30)24-18-3-6-29(7-4-18)10-14-37(33,34)35/h15,17-18,32H,1-14,16H2,(H2,33,34,35)(H2,23,24,25,26).

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

2-[4-[[2-[[1-(4-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, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[[1-(4-hydroxybutyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 167413295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).