1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol

C23H28F3N4O2P — CID 174191061

About 1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol

1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol (PubChem CID 174191061) has the molecular formula C23H28F3N4O2P and a molecular weight of 480.47 g/mol. Its IUPAC name is 1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol
• PubChem CID: 174191061
• Molecular Formula: C23H28F3N4O2P
• Molecular Weight: 480.47 g/mol
• Exact Mass: 480.19
• IUPAC Name: 1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol
• SMILES: CCP(=O)(CC)c1cc2c(NC(C)c3cccc(C(F)(F)C(C)O)c3F)nc(C)nc2cn1
• InChI: InChI=1S/C23H28F3N4O2P/c1-6-33(32,7-2)20-11-17-19(12-27-20)29-15(5)30-22(17)28-13(3)16-9-8-10-18(21(16)24)23(25,26)14(4)31/h8-14,31H,6-7H2,1-5H3,(H,28,29,30)
• InChIKey: MWTUDWMVPKLKDH-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.47
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol?

The IUPAC name of 1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol (CID 174191061) is 1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol.

What is the SMILES notation for 1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol?

The canonical SMILES for 1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol is CCP(=O)(CC)c1cc2c(NC(C)c3cccc(C(F)(F)C(C)O)c3F)nc(C)nc2cn1.

What is the InChIKey of 1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol?

The InChIKey is MWTUDWMVPKLKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N4O2P/c1-6-33(32,7-2)20-11-17-19(12-27-20)29-15(5)30-22(17)28-13(3)16-9-8-10-18(21(16)24)23(25,26)14(4)31/h8-14,31H,6-7H2,1-5H3,(H,28,29,30).

What are the key properties of 1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol?

1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol has a molecular weight of 480.47 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[(6-diethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 174191061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).