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

C22H24ClFN5O5PS — CID 168846434

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

7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 168846434) has the molecular formula C22H24ClFN5O5PS and a molecular weight of 555.96 g/mol. Its IUPAC name is 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 168846434
• Molecular Formula: C22H24ClFN5O5PS
• Molecular Weight: 555.96 g/mol
• Exact Mass: 555.09
• IUPAC Name: 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2,3,4-tetrahydroisoquinoline
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(OS(=O)(=O)F)cc3P(C)(C)=O)n1)CNCC2
• InChI: InChI=1S/C22H24ClFN5O5PS/c1-33-19-9-13-6-7-25-11-14(13)8-18(19)28-22-26-12-16(23)21(29-22)27-17-5-4-15(34-36(24,31)32)10-20(17)35(2,3)30/h4-5,8-10,12,25H,6-7,11H2,1-3H3,(H2,26,27,28,29)
• InChIKey: ROBDYWQTJUJMGW-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 131.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.96
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
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-1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2,3,4-tetrahydroisoquinoline (CID 168846434) is 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2,3,4-tetrahydroisoquinoline.

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

The canonical SMILES for 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(OS(=O)(=O)F)cc3P(C)(C)=O)n1)CNCC2.

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

The InChIKey is ROBDYWQTJUJMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN5O5PS/c1-33-19-9-13-6-7-25-11-14(13)8-18(19)28-22-26-12-16(23)21(29-22)27-17-5-4-15(34-36(24,31)32)10-20(17)35(2,3)30/h4-5,8-10,12,25H,6-7,11H2,1-3H3,(H2,26,27,28,29).

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

7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 555.96 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 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-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 168846434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).