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

C24H30Cl2FN6O6PS — CID 168846438

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

7-[[5-carbamoyl-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;dihydrochloride (PubChem CID 168846438) has the molecular formula C24H30Cl2FN6O6PS and a molecular weight of 651.49 g/mol. Its IUPAC name is 7-[[5-carbamoyl-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;dihydrochloride.

Molecular Properties

• Compound Name: 7-[[5-carbamoyl-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
• PubChem CID: 168846438
• Molecular Formula: C24H30Cl2FN6O6PS
• Molecular Weight: 651.49 g/mol
• Exact Mass: 650.10
• IUPAC Name: 7-[[5-carbamoyl-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
• SMILES: COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccc(OS(=O)(=O)F)cc3P(C)(C)=O)n1)CN(C)CC2.Cl.Cl
• InChI: InChI=1S/C24H28FN6O6PS.2ClH/c1-31-8-7-14-10-20(36-2)19(9-15(14)13-31)29-24-27-12-17(22(26)32)23(30-24)28-18-6-5-16(37-39(25,34)35)11-21(18)38(3,4)33;;/h5-6,9-12H,7-8,13H2,1-4H3,(H2,26,32)(H2,27,28,29,30);2*1H
• InChIKey: ZEGZAKIIHSSKGP-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 165.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.49
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[5-carbamoyl-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;dihydrochloride?

The IUPAC name of 7-[[5-carbamoyl-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;dihydrochloride (CID 168846438) is 7-[[5-carbamoyl-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;dihydrochloride.

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

The canonical SMILES for 7-[[5-carbamoyl-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;dihydrochloride is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccc(OS(=O)(=O)F)cc3P(C)(C)=O)n1)CN(C)CC2.Cl.Cl.

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

The InChIKey is ZEGZAKIIHSSKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN6O6PS.2ClH/c1-31-8-7-14-10-20(36-2)19(9-15(14)13-31)29-24-27-12-17(22(26)32)23(30-24)28-18-6-5-16(37-39(25,34)35)11-21(18)38(3,4)33;;/h5-6,9-12H,7-8,13H2,1-4H3,(H2,26,32)(H2,27,28,29,30);2*1H.

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

7-[[5-carbamoyl-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;dihydrochloride has a molecular weight of 651.49 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-carbamoyl-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;dihydrochloride is sourced from PubChem (CID 168846438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).