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

C21H35FN9O4P — CID 167413285

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

2-[4-[[2-[[1-(3-fluoropropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid (PubChem CID 167413285) has the molecular formula C21H35FN9O4P and a molecular weight of 527.54 g/mol. Its IUPAC name is 2-[4-[[2-[[1-(3-fluoropropyl)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-fluoropropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid
• PubChem CID: 167413285
• Molecular Formula: C21H35FN9O4P
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.25
• IUPAC Name: 2-[4-[[2-[[1-(3-fluoropropyl)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(CCCF)nn3)n2)CC1
• InChI: InChI=1S/C21H35FN9O4P/c22-4-1-5-31-16-18(27-28-31)15-23-21-25-19(14-20(26-21)30-8-11-35-12-9-30)24-17-2-6-29(7-3-17)10-13-36(32,33)34/h14,16-17H,1-13,15H2,(H2,32,33,34)(H2,23,24,25,26)
• InChIKey: BFCNAWZCFJSWCO-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 153.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-fluoropropyl)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-fluoropropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid (CID 167413285) is 2-[4-[[2-[[1-(3-fluoropropyl)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-fluoropropyl)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-fluoropropyl)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(CCCF)nn3)n2)CC1.

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

The InChIKey is BFCNAWZCFJSWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN9O4P/c22-4-1-5-31-16-18(27-28-31)15-23-21-25-19(14-20(26-21)30-8-11-35-12-9-30)24-17-2-6-29(7-3-17)10-13-36(32,33)34/h14,16-17H,1-13,15H2,(H2,32,33,34)(H2,23,24,25,26).

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

2-[4-[[2-[[1-(3-fluoropropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid has a molecular weight of 527.54 g/mol, XLogP of 0.93, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[[1-(3-fluoropropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 167413285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).