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

C23H25ClF2N5O5PS — CID 168846362

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

7-[[5-chloro-4-(2-dimethylphosphoryl-5-fluoro-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 168846362) has the molecular formula C23H25ClF2N5O5PS and a molecular weight of 587.97 g/mol. Its IUPAC name is 7-[[5-chloro-4-(2-dimethylphosphoryl-5-fluoro-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 7-[[5-chloro-4-(2-dimethylphosphoryl-5-fluoro-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
• PubChem CID: 168846362
• Molecular Formula: C23H25ClF2N5O5PS
• Molecular Weight: 587.97 g/mol
• Exact Mass: 587.10
• IUPAC Name: 7-[[5-chloro-4-(2-dimethylphosphoryl-5-fluoro-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3cc(F)c(OS(=O)(=O)F)cc3P(C)(C)=O)n1)CN(C)CC2
• InChI: InChI=1S/C23H25ClF2N5O5PS/c1-31-6-5-13-8-20(35-2)17(7-14(13)12-31)29-23-27-11-15(24)22(30-23)28-18-9-16(25)19(36-38(26,33)34)10-21(18)37(3,4)32/h7-11H,5-6,12H2,1-4H3,(H2,27,28,29,30)
• InChIKey: AMMXVRWVKPKFHE-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.97
LogP ≤ 5	4.59
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-5-fluoro-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 7-[[5-chloro-4-(2-dimethylphosphoryl-5-fluoro-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline (CID 168846362) is 7-[[5-chloro-4-(2-dimethylphosphoryl-5-fluoro-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline.

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

The canonical SMILES for 7-[[5-chloro-4-(2-dimethylphosphoryl-5-fluoro-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3cc(F)c(OS(=O)(=O)F)cc3P(C)(C)=O)n1)CN(C)CC2.

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

The InChIKey is AMMXVRWVKPKFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N5O5PS/c1-31-6-5-13-8-20(35-2)17(7-14(13)12-31)29-23-27-11-15(24)22(30-23)28-18-9-16(25)19(36-38(26,33)34)10-21(18)37(3,4)32/h7-11H,5-6,12H2,1-4H3,(H2,27,28,29,30).

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

7-[[5-chloro-4-(2-dimethylphosphoryl-5-fluoro-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 587.97 g/mol, XLogP of 4.59, 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-5-fluoro-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 168846362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).