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

C24H28ClFN5O5PS — CID 168846447

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

7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 168846447) has the molecular formula C24H28ClFN5O5PS and a molecular weight of 584.01 g/mol. Its IUPAC name is 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
• PubChem CID: 168846447
• Molecular Formula: C24H28ClFN5O5PS
• Molecular Weight: 584.01 g/mol
• Exact Mass: 583.12
• IUPAC Name: 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(OS(=O)(=O)F)cc3P(C)(C)=O)n1)C(C)N(C)CC2
• InChI: InChI=1S/C24H28ClFN5O5PS/c1-14-17-12-20(21(35-3)10-15(17)8-9-31(14)2)29-24-27-13-18(25)23(30-24)28-19-7-6-16(36-38(26,33)34)11-22(19)37(4,5)32/h6-7,10-14H,8-9H2,1-5H3,(H2,27,28,29,30)
• InChIKey: RFRXDVHNGQLEMG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.01
LogP ≤ 5	5.02
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-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline (CID 168846447) is 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline.

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

The canonical SMILES for 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(OS(=O)(=O)F)cc3P(C)(C)=O)n1)C(C)N(C)CC2.

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

The InChIKey is RFRXDVHNGQLEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN5O5PS/c1-14-17-12-20(21(35-3)10-15(17)8-9-31(14)2)29-24-27-13-18(25)23(30-24)28-19-7-6-16(36-38(26,33)34)11-22(19)37(4,5)32/h6-7,10-14H,8-9H2,1-5H3,(H2,27,28,29,30).

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

7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 584.01 g/mol, XLogP of 5.02, 8 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-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 168846447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).