3-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridine

C22H25ClFN6O5PS — CID 170078380

About 3-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridine

3-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridine (PubChem CID 170078380) has the molecular formula C22H25ClFN6O5PS and a molecular weight of 570.97 g/mol. Its IUPAC name is 3-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridine.

Molecular Properties

• Compound Name: 3-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridine
• PubChem CID: 170078380
• Molecular Formula: C22H25ClFN6O5PS
• Molecular Weight: 570.97 g/mol
• Exact Mass: 570.10
• IUPAC Name: 3-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridine
• SMILES: COc1nc2c(cc1Nc1ncc(Cl)c(Nc3ccc(OS(=O)(=O)F)cc3OP(C)C)n1)CN(C)CC2
• InChI: InChI=1S/C22H25ClFN6O5PS/c1-30-8-7-16-13(12-30)9-18(21(27-16)33-2)28-22-25-11-15(23)20(29-22)26-17-6-5-14(35-37(24,31)32)10-19(17)34-36(3)4/h5-6,9-11H,7-8,12H2,1-4H3,(H2,25,26,28,29)
• InChIKey: XSNSAKBTXWFIIM-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 127.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.97
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridine?

The IUPAC name of 3-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridine (CID 170078380) is 3-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridine.

What is the SMILES notation for 3-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridine?

The canonical SMILES for 3-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridine is COc1nc2c(cc1Nc1ncc(Cl)c(Nc3ccc(OS(=O)(=O)F)cc3OP(C)C)n1)CN(C)CC2.

What is the InChIKey of 3-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridine?

The InChIKey is XSNSAKBTXWFIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN6O5PS/c1-30-8-7-16-13(12-30)9-18(21(27-16)33-2)28-22-25-11-15(23)20(29-22)26-17-6-5-14(35-37(24,31)32)10-19(17)34-36(3)4/h5-6,9-11H,7-8,12H2,1-4H3,(H2,25,26,28,29).

What are the key properties of 3-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridine?

3-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridine has a molecular weight of 570.97 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridine is sourced from PubChem (CID 170078380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).