7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-(difluoromethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline

C23H24ClF3N5O5PS — CID 168846394

About 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-(difluoromethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline

7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-(difluoromethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 168846394) has the molecular formula C23H24ClF3N5O5PS and a molecular weight of 605.96 g/mol. Its IUPAC name is 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-(difluoromethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-(difluoromethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline
• PubChem CID: 168846394
• Molecular Formula: C23H24ClF3N5O5PS
• Molecular Weight: 605.96 g/mol
• Exact Mass: 605.09
• IUPAC Name: 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-(difluoromethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline
• SMILES: CN1CCc2cc(OC(F)F)c(Nc3ncc(Cl)c(Nc4ccc(OS(=O)(=O)F)cc4P(C)(C)=O)n3)cc2C1
• InChI: InChI=1S/C23H24ClF3N5O5PS/c1-32-7-6-13-9-19(36-22(25)26)18(8-14(13)12-32)30-23-28-11-16(24)21(31-23)29-17-5-4-15(37-39(27,34)35)10-20(17)38(2,3)33/h4-5,8-11,22H,6-7,12H2,1-3H3,(H2,28,29,30,31)
• InChIKey: SMDPCMXRLHHQHR-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.96
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-(difluoromethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline (CID 168846394) is 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-(difluoromethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline.

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

The canonical SMILES for 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-(difluoromethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline is CN1CCc2cc(OC(F)F)c(Nc3ncc(Cl)c(Nc4ccc(OS(=O)(=O)F)cc4P(C)(C)=O)n3)cc2C1.

What is the InChIKey of 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-(difluoromethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline?

The InChIKey is SMDPCMXRLHHQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N5O5PS/c1-32-7-6-13-9-19(36-22(25)26)18(8-14(13)12-32)30-23-28-11-16(24)21(31-23)29-17-5-4-15(37-39(27,34)35)10-20(17)38(2,3)33/h4-5,8-11,22H,6-7,12H2,1-3H3,(H2,28,29,30,31).

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

7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-(difluoromethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 605.96 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-(difluoromethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 168846394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).