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

C22H26F3N4O2P — CID 166057884

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

1-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 166057884) has the molecular formula C22H26F3N4O2P and a molecular weight of 466.44 g/mol. Its IUPAC name is 1-[3-[(1R)-1-[(6-dimethylphosphoryl-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-dimethylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
• PubChem CID: 166057884
• Molecular Formula: C22H26F3N4O2P
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.17
• IUPAC Name: 1-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(P(C)(C)=O)cnc2n1
• InChI: InChI=1S/C22H26F3N4O2P/c1-12(15-8-7-9-17(18(15)23)22(24,25)21(3,4)30)27-20-16-10-14(32(5,6)31)11-26-19(16)28-13(2)29-20/h7-12,30H,1-6H3,(H,26,27,28,29)/t12-/m1/s1
• InChIKey: YXBCEXFAKVPQIY-GFCCVEGCSA-N
• XLogP: 4.76
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	4.76
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-dimethylphosphoryl-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-dimethylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol (CID 166057884) is 1-[3-[(1R)-1-[(6-dimethylphosphoryl-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-dimethylphosphoryl-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-dimethylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol is Cc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(P(C)(C)=O)cnc2n1.

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

The InChIKey is YXBCEXFAKVPQIY-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H26F3N4O2P/c1-12(15-8-7-9-17(18(15)23)22(24,25)21(3,4)30)27-20-16-10-14(32(5,6)31)11-26-19(16)28-13(2)29-20/h7-12,30H,1-6H3,(H,26,27,28,29)/t12-/m1/s1.

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

1-[3-[(1R)-1-[(6-dimethylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 466.44 g/mol, XLogP of 4.76, 6 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-dimethylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 166057884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).