1-[3-[(1R)-1-[(6-dipropylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol

C26H34F3N4O2P — CID 166057892

About 1-[3-[(1R)-1-[(6-dipropylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol

1-[3-[(1R)-1-[(6-dipropylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 166057892) has the molecular formula C26H34F3N4O2P and a molecular weight of 522.55 g/mol. Its IUPAC name is 1-[3-[(1R)-1-[(6-dipropylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[(1R)-1-[(6-dipropylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
• PubChem CID: 166057892
• Molecular Formula: C26H34F3N4O2P
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.24
• IUPAC Name: 1-[3-[(1R)-1-[(6-dipropylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
• SMILES: CCCP(=O)(CCC)c1cnc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)c2c1
• InChI: InChI=1S/C26H34F3N4O2P/c1-7-12-36(35,13-8-2)18-14-20-23(30-15-18)32-17(4)33-24(20)31-16(3)19-10-9-11-21(22(19)27)26(28,29)25(5,6)34/h9-11,14-16,34H,7-8,12-13H2,1-6H3,(H,30,31,32,33)/t16-/m1/s1
• InChIKey: OYCRHUZSWIRJGR-MRXNPFEDSA-N
• XLogP: 6.32
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	6.32
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-[(1R)-1-[(6-dipropylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol?

The IUPAC name of 1-[3-[(1R)-1-[(6-dipropylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol (CID 166057892) is 1-[3-[(1R)-1-[(6-dipropylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol.

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

The canonical SMILES for 1-[3-[(1R)-1-[(6-dipropylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol is CCCP(=O)(CCC)c1cnc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)C(C)(C)O)c3F)c2c1.

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

The InChIKey is OYCRHUZSWIRJGR-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H34F3N4O2P/c1-7-12-36(35,13-8-2)18-14-20-23(30-15-18)32-17(4)33-24(20)31-16(3)19-10-9-11-21(22(19)27)26(28,29)25(5,6)34/h9-11,14-16,34H,7-8,12-13H2,1-6H3,(H,30,31,32,33)/t16-/m1/s1.

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

1-[3-[(1R)-1-[(6-dipropylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 522.55 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1R)-1-[(6-dipropylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 166057892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).