N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]methanesulfonamide

C25H30F3N6O4PS — CID 166073128

About N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]methanesulfonamide

N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]methanesulfonamide (PubChem CID 166073128) has the molecular formula C25H30F3N6O4PS and a molecular weight of 598.59 g/mol. Its IUPAC name is N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]methanesulfonamide
• PubChem CID: 166073128
• Molecular Formula: C25H30F3N6O4PS
• Molecular Weight: 598.59 g/mol
• Exact Mass: 598.17
• IUPAC Name: N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]methanesulfonamide
• SMILES: CC(=O)N1CCP(=O)(c2cc3c(N[C@H](C)c4cccc(C(F)(F)CNS(C)(=O)=O)c4F)nc(C)nc3cn2)CC1
• InChI: InChI=1S/C25H30F3N6O4PS/c1-15(18-6-5-7-20(23(18)26)25(27,28)14-30-40(4,37)38)31-24-19-12-22(29-13-21(19)32-16(2)33-24)39(36)10-8-34(9-11-39)17(3)35/h5-7,12-13,15,30H,8-11,14H2,1-4H3,(H,31,32,33)/t15-/m1/s1
• InChIKey: VROOMSFPCGNNCE-OAHLLOKOSA-N
• XLogP: 3.14
• TPSA: 134.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.59
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]methanesulfonamide?

The IUPAC name of N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]methanesulfonamide (CID 166073128) is N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]methanesulfonamide.

What is the SMILES notation for N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]methanesulfonamide?

The canonical SMILES for N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]methanesulfonamide is CC(=O)N1CCP(=O)(c2cc3c(N[C@H](C)c4cccc(C(F)(F)CNS(C)(=O)=O)c4F)nc(C)nc3cn2)CC1.

What is the InChIKey of N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]methanesulfonamide?

The InChIKey is VROOMSFPCGNNCE-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30F3N6O4PS/c1-15(18-6-5-7-20(23(18)26)25(27,28)14-30-40(4,37)38)31-24-19-12-22(29-13-21(19)32-16(2)33-24)39(36)10-8-34(9-11-39)17(3)35/h5-7,12-13,15,30H,8-11,14H2,1-4H3,(H,31,32,33)/t15-/m1/s1.

What are the key properties of N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]methanesulfonamide?

N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]methanesulfonamide has a molecular weight of 598.59 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(1R)-1-[[6-(1-acetyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]methanesulfonamide is sourced from PubChem (CID 166073128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).