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

C21H36N9O4PS — CID 167413237

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

2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-thiomorpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid (PubChem CID 167413237) has the molecular formula C21H36N9O4PS and a molecular weight of 541.62 g/mol. Its IUPAC name is 2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-thiomorpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-thiomorpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid
• PubChem CID: 167413237
• Molecular Formula: C21H36N9O4PS
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.23
• IUPAC Name: 2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-thiomorpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid
• SMILES: O=P(O)(O)CCN1CCC(Nc2cc(N3CCSCC3)nc(NCc3cn(CCCO)nn3)n2)CC1
• InChI: InChI=1S/C21H36N9O4PS/c31-10-1-4-30-16-18(26-27-30)15-22-21-24-19(14-20(25-21)29-8-12-36-13-9-29)23-17-2-5-28(6-3-17)7-11-35(32,33)34/h14,16-17,31H,1-13,15H2,(H2,32,33,34)(H2,22,23,24,25)
• InChIKey: CINDBTUPGDKFCN-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 164.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	0.67
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-hydroxypropyl)triazol-4-yl]methylamino]-6-thiomorpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid?

The IUPAC name of 2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-thiomorpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid (CID 167413237) is 2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-thiomorpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid.

What is the SMILES notation for 2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-thiomorpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid?

The canonical SMILES for 2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-thiomorpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid is O=P(O)(O)CCN1CCC(Nc2cc(N3CCSCC3)nc(NCc3cn(CCCO)nn3)n2)CC1.

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

The InChIKey is CINDBTUPGDKFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N9O4PS/c31-10-1-4-30-16-18(26-27-30)15-22-21-24-19(14-20(25-21)29-8-12-36-13-9-29)23-17-2-5-28(6-3-17)7-11-35(32,33)34/h14,16-17,31H,1-13,15H2,(H2,32,33,34)(H2,22,23,24,25).

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

2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-thiomorpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid has a molecular weight of 541.62 g/mol, XLogP of 0.67, 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-hydroxypropyl)triazol-4-yl]methylamino]-6-thiomorpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 167413237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).