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

C28H34F3N6O4PS — CID 166073129

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

N-[2-[3-[(1R)-1-[[6-[1-(cyclopropanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide (PubChem CID 166073129) has the molecular formula C28H34F3N6O4PS and a molecular weight of 638.65 g/mol. Its IUPAC name is N-[2-[3-[(1R)-1-[[6-[1-(cyclopropanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-[(1R)-1-[[6-[1-(cyclopropanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide
• PubChem CID: 166073129
• Molecular Formula: C28H34F3N6O4PS
• Molecular Weight: 638.65 g/mol
• Exact Mass: 638.21
• IUPAC Name: N-[2-[3-[(1R)-1-[[6-[1-(cyclopropanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)CN(C)S(C)(=O)=O)c2F)c2cc(P3(=O)CCN(C(=O)C4CC4)CC3)ncc2n1
• InChI: InChI=1S/C28H34F3N6O4PS/c1-17(20-6-5-7-22(25(20)29)28(30,31)16-36(3)43(4,40)41)33-26-21-14-24(32-15-23(21)34-18(2)35-26)42(39)12-10-37(11-13-42)27(38)19-8-9-19/h5-7,14-15,17,19H,8-13,16H2,1-4H3,(H,33,34,35)/t17-/m1/s1
• InChIKey: SQXWOXGYAWISPW-QGZVFWFLSA-N
• XLogP: 3.87
• TPSA: 125.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.65
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
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-(cyclopropanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[3-[(1R)-1-[[6-[1-(cyclopropanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide (CID 166073129) is N-[2-[3-[(1R)-1-[[6-[1-(cyclopropanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide.

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

The canonical SMILES for N-[2-[3-[(1R)-1-[[6-[1-(cyclopropanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide is Cc1nc(N[C@H](C)c2cccc(C(F)(F)CN(C)S(C)(=O)=O)c2F)c2cc(P3(=O)CCN(C(=O)C4CC4)CC3)ncc2n1.

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

The InChIKey is SQXWOXGYAWISPW-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H34F3N6O4PS/c1-17(20-6-5-7-22(25(20)29)28(30,31)16-36(3)43(4,40)41)33-26-21-14-24(32-15-23(21)34-18(2)35-26)42(39)12-10-37(11-13-42)27(38)19-8-9-19/h5-7,14-15,17,19H,8-13,16H2,1-4H3,(H,33,34,35)/t17-/m1/s1.

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

N-[2-[3-[(1R)-1-[[6-[1-(cyclopropanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide has a molecular weight of 638.65 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(1R)-1-[[6-[1-(cyclopropanecarbonyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-2-methylpyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 166073129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).