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

C25H30ClFN5O5PS — CID 168846433

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

7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinoline (PubChem CID 168846433) has the molecular formula C25H30ClFN5O5PS and a molecular weight of 598.04 g/mol. Its IUPAC name is 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinoline.

Molecular Properties

• Compound Name: 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinoline
• PubChem CID: 168846433
• Molecular Formula: C25H30ClFN5O5PS
• Molecular Weight: 598.04 g/mol
• Exact Mass: 597.14
• IUPAC Name: 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinoline
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(OS(=O)(=O)F)cc3P(C)(C)=O)n1)C(C)(C)N(C)CC2
• InChI: InChI=1S/C25H30ClFN5O5PS/c1-25(2)17-13-20(21(36-4)11-15(17)9-10-32(25)3)30-24-28-14-18(26)23(31-24)29-19-8-7-16(37-39(27,34)35)12-22(19)38(5,6)33/h7-8,11-14H,9-10H2,1-6H3,(H2,28,29,30,31)
• InChIKey: JWVDNXMAAHDHLC-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.04
LogP ≤ 5	5.19
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-1,1,2-trimethyl-3,4-dihydroisoquinoline?

The IUPAC name of 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinoline (CID 168846433) is 7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinoline.

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

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

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

The InChIKey is JWVDNXMAAHDHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN5O5PS/c1-25(2)17-13-20(21(36-4)11-15(17)9-10-32(25)3)30-24-28-14-18(26)23(31-24)29-19-8-7-16(37-39(27,34)35)12-22(19)38(5,6)33/h7-8,11-14H,9-10H2,1-6H3,(H2,28,29,30,31).

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

7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinoline has a molecular weight of 598.04 g/mol, XLogP of 5.19, 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-1,1,2-trimethyl-3,4-dihydroisoquinoline is sourced from PubChem (CID 168846433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).