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

C24H28ClFN5O5PS — CID 170078480

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

7-[[5-chloro-4-(2-dimethylphosphanyloxy-5-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 170078480) has the molecular formula C24H28ClFN5O5PS and a molecular weight of 584.01 g/mol. Its IUPAC name is 7-[[5-chloro-4-(2-dimethylphosphanyloxy-5-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 7-[[5-chloro-4-(2-dimethylphosphanyloxy-5-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline
• PubChem CID: 170078480
• Molecular Formula: C24H28ClFN5O5PS
• Molecular Weight: 584.01 g/mol
• Exact Mass: 583.12
• IUPAC Name: 7-[[5-chloro-4-(2-dimethylphosphanyloxy-5-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3cc(OS(=O)(=O)F)ccc3OP(C)C)n1)CN(C)C(C)C2
• InChI: InChI=1S/C24H28ClFN5O5PS/c1-14-8-15-10-22(34-3)19(9-16(15)13-31(14)2)29-24-27-12-18(25)23(30-24)28-20-11-17(36-38(26,32)33)6-7-21(20)35-37(4)5/h6-7,9-12,14H,8,13H2,1-5H3,(H2,27,28,29,30)
• InChIKey: HPOYEYJSOXHPFB-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.01
LogP ≤ 5	5.63
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-dimethylphosphanyloxy-5-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 7-[[5-chloro-4-(2-dimethylphosphanyloxy-5-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline (CID 170078480) is 7-[[5-chloro-4-(2-dimethylphosphanyloxy-5-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline.

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

The canonical SMILES for 7-[[5-chloro-4-(2-dimethylphosphanyloxy-5-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3cc(OS(=O)(=O)F)ccc3OP(C)C)n1)CN(C)C(C)C2.

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

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

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

7-[[5-chloro-4-(2-dimethylphosphanyloxy-5-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 584.01 g/mol, XLogP of 5.63, 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-dimethylphosphanyloxy-5-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 170078480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).