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

C24H29ClF3N5O5P2S — CID 170078259

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

7-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-(2,2-difluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline;phosphane (PubChem CID 170078259) has the molecular formula C24H29ClF3N5O5P2S and a molecular weight of 653.99 g/mol. Its IUPAC name is 7-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-(2,2-difluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline;phosphane.

Molecular Properties

• Compound Name: 7-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-(2,2-difluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline;phosphane
• PubChem CID: 170078259
• Molecular Formula: C24H29ClF3N5O5P2S
• Molecular Weight: 653.99 g/mol
• Exact Mass: 653.10
• IUPAC Name: 7-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-(2,2-difluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline;phosphane
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(OS(=O)(=O)F)cc3OP(C)C)n1)CN(CC(F)F)CC2.P
• InChI: InChI=1S/C24H26ClF3N5O5PS.H3P/c1-36-20-9-14-6-7-33(13-22(26)27)12-15(14)8-19(20)31-24-29-11-17(25)23(32-24)30-18-5-4-16(38-40(28,34)35)10-21(18)37-39(2)3;/h4-5,8-11,22H,6-7,12-13H2,1-3H3,(H2,29,30,31,32);1H3
• InChIKey: PMDOOHBDNQORDR-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.99
LogP ≤ 5	5.94
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-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-(2,2-difluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline;phosphane?

The IUPAC name of 7-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-(2,2-difluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline;phosphane (CID 170078259) is 7-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-(2,2-difluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline;phosphane.

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

The canonical SMILES for 7-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-(2,2-difluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline;phosphane is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(OS(=O)(=O)F)cc3OP(C)C)n1)CN(CC(F)F)CC2.P.

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

The InChIKey is PMDOOHBDNQORDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N5O5PS.H3P/c1-36-20-9-14-6-7-33(13-22(26)27)12-15(14)8-19(20)31-24-29-11-17(25)23(32-24)30-18-5-4-16(38-40(28,34)35)10-21(18)37-39(2)3;/h4-5,8-11,22H,6-7,12-13H2,1-3H3,(H2,29,30,31,32);1H3.

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

7-[[5-chloro-4-(2-dimethylphosphanyloxy-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-(2,2-difluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline;phosphane has a molecular weight of 653.99 g/mol, XLogP of 5.94, 11 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-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-(2,2-difluoroethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline;phosphane is sourced from PubChem (CID 170078259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).